The present paper investigates the cross-sectional morphology of Multiwalled Carbon Nanotubes (MWNTs) restrained radially and circumferentially by an infinite surrounding elastic medium, subjected to uniform external hydrostatic pressure. In this study, a two-dimensional plane strain model is developed, assuming no variation of load and deformation along the tube axis. We find some characteristic cross-sectional shapes from the elastic buckling analysis. The effect of the surrounded elastic medium on the cross-sectional shape which occurs due to pressure buckling is focused on by the comparison with the shape for no elastic medium case in our discussion. It is suggested that in no embedded elastic medium cases, the cross-sectional shapes of inner tubes maintain circle or oval; on the other hand, an embedded medium may cause inner tube corrugation modes especially when the number of shells for MWNTs is small.
The propagation of azimuthally symmetric guided waves in multiwalled carbon nanotubes (MWCNTs) was analyzed theoretically in the mid-infrared and the visible regimes. The MWCNTs were modeled as ensembles of concentric, cylindrical, conducting shells. Slightly attenuated guided waves and antenna resonances due to the edge effect exist for not-too-thick MWCNTs in the far- and mid-infrared regimes. Interband transitions hinder the propagation of guided waves and have a deleterious effect on the performance of a finite-length MWCNT as an antenna. Propagation of surface-plasmon waves along an MWCNT…
We study the optical properties of MoS$_2$ nanotubes (NTs) with walls comprising dozens of monolayers. We reveal strong peaks in micro-photoluminescence ($μ$-PL) spectra when detecting the light polarized along the NT axis. We develop a model describing the optical properties of the nanotubes acting as optical resonators which support the quantization of whispering gallery modes inside the NT wall. The experimental observation of the resonances in $μ$-PL allows one to use them as a contactless method of the estimation of the wall width. Our findings open a way to use such NTs as polarization-s…
Multiwalled carbon nanotubes have been produced by ethylene catalytic chemical vapor deposition and used to fabricate thick and dense freestanding films ("buckypapers") by membrane filtering. Field emission properties of buckypapers have been locally studied by means of high vacuum atomic force microscopy with a standard metallic cantilever used as anode to collect electrons emitted from the sample. Buckypapers showed an interesting linear dependence in the Fowler-Nordheim plots demonstrating their suitability as emitters. By precisely tuning the tip-sample distance in the submicron region we …
Based on a theoretical study, we demonstrated that magnesium boride nanotubes can reach the same stability as bulk MgB2 structure. However, most stable nanotubular forms are not structurally derived from mixed triangular-hexagonal structural motifs of a single layer sheet, which is thought to be the 2D precursor form of all boron nanotubes. MgB2 multiwall nanotubular structures that are derived from multilayer MgB2 slabs with honeycomb B-networks in hexagonal lattices are more stable. The results of an ab initio study of multilayer slabs of MgB2 show that a 25-layer slab approaches the stabili…
Cathodoluminescence imaging and spectroscopy experiments on a single bamboo-like boron nitride nanotube are reported. Imaging experiments show that the luminescence is located all along the nanotube. Spectroscopy experiments point out the important role of dimensionality in this one dimensional object.
We have developed a thermodynamic model of the catalytic growth of multiwall carbon nanotubes from hydrocarbon precursors at elevated temperature. Using this model we have computed the heat distribution, and carbon concentration in the catalyst. Calculations delivered a analytical formula for the growth time and growth rate. We find that the growth is mainly driven by a concentration gradient within the catalyst, rather than a temperature gradient.
Chrysotile asbestos is formed by densely packed bundles of multiwall hollow nanotubes. Each wall in the nanotubes is a cylindrically wrapped layer of $Mg_3 Si_2 O_5 (OH)_4$. We show by experiment and theory that the infrared spectrum of chrysotile presents multiple plasmon resonances in the Si-O stretching bands. These collective charge excitations are universal features of the nanotubes that are obtained by cylindrically wrapping an anisotropic material. The multiple plasmons can be observed if the width of the resonances is sufficiently small as in chrysotile.
We have studied nickel, gold, and ferritin coatings on catalytically grown multiwall carbon nanotubes, as well as the generation of secondary nanotubes by resubmitting the decorated nanotubes to the chemical vapor deposition process. Nickel layers sputtered on nanotubes show a stronger interaction with the nanotube walls than gold coatings. At ambient temperature this results in a metal film that is more homogeneous for Ni than for Au. Surface mass transport at elevated temperatures leads to a transformation of the coating to nanoscale clusters on the nanotube surface. The resulting Au cluster…
We report on the measurement of the effective radial modulus of multiwalled Boron Nitride nanotubes with external radii in the range 3.7 to 36 nm and number of layers in between 5 and 48. These Boron Nitride nanotubes are radially much stiffer than previously reported thinner and smaller Boron Nitride nanotubes. Here, we show the key role of the morphology of the nanotubes in determining their radial rigidity, in particular we find that the external and internal radii, R_ext and R_int, have a stronger influence on the radial modulus than the NT's thickness, t. We find that the effective radial…
The axial stiffness of MWCNTs is demonstrated to be determined only by several external shells (usually 3-5 and up to 15 for the extremely large nanotubes and high elongations) what is in a good agreement with experimentally observed inverse relation between the radius and Young modulus (i.e., stiffness) of MWCNTs. This result is a consequence of the van der Waals intershell interaction. The interpolating formula is obtained for the actual axial stiffness of MWCNT as a function of the tube external radius and elongation.
The ultra-low intershell shear strength in carbon nanotubes (CNTs) has been the primary obstacle to applications of CNTs as mechanical reinforcements. In this paper we propose a new CNT-system composed of comprising of coaxial cylindrical shells of sp2-bonded carbons with condensed intershell spacings. Our atomistic calculations show that such condensed multiwalled carbon nanotubes (CMWNTs) can greatly enhance intershell shear strengths by several orders, and can simultaneously generate higher tensile strengths and moduli respectively than those of ordinary CNTs. It has further shown that CMWN…
Radial elastic corrugation of multiwalled carbon nanotubes under hydrostatic pressure is demonstrated by using the continuum elastic theory. Various corrugation patterns are observed under a pressure of several GPa, wherein the stable cross-sectional shape depends on the innermost tube diameter D and the total number N of concentric walls. A phase diagram is established to obtain the requisite values of D and N for a desired corrugation pattern among choices. In all corrugation patterns, the cylindrical symmetry of the innermost tube is maintained even under high external pressure.
Magnetic susceptibility $χ$ of pristine and brominated arc-produced sample of multiwall carbon nanotubes was measured from 4.2 to 400 K. An additional contribution $Δχ(T)$ to diamagnetic susceptibility $χ(T)$ of carbon nanotubes was found at T $<$ 50 K for both samples. It is shown that $Δχ(T)$ are dominated by quantum correction to $χ$ for interaction electrons (interaction effects-IE). The IE shows a crossover from two-dimensional to three-dimensional at $B$ = 5.5 T. The effective interaction between electrons for interior layers of nanotubes are repulsion and the electron-electron interacti…
The synthesis of Ni filled multiwalled carbon nanotubes was performed by atmospheric pressure chemical vapor deposition with propane on Si at 850 C using a simple mixture of Ni(salen), and a conventional photoresist. Analysis of the carbon nanotubes using scanning electron microscopy together with high resolution transmission electron microscopy show that the nanotubes have grown by a tip growth mechanism and exhibit a multi walled structure with partial Ni filling. The high quality of the Ni filled nanotubes is evidenced by Raman spectroscopy. The magnetic properties of Ni filled nanotubes we…
The effect of Fe and Ni catalysts on the synthesis of carbon nanotubes (CNTs) using atmospheric pressure chemical vapor deposition (APCVD) was investigated. Field emission scanning electron microscopy (FESEM) analysis suggests that the samples grow through a tip growth mechanism. High-resolution transmission electron microscopy (HRTEM) measurements show multiwalled carbon nanotubes (MWCNTs) with bamboo structure for Ni catalyst while iron filled straight tubes were obtained with the Fe catalyst. The X-ray diffraction (XRD) pattern indicates that nanotubes are graphitic in nature and there is n…
We use a multiscale procedure to derive a simple continuum model of multiwalled carbon nanotubes that takes into account both strong covalent bonds within graphene layers and weak bonds between atoms in different layers. The model predicts polygonization of crossections of large multiwalled nanotubes as a consequence of their curvature-induced turbostratic structure.
In the present work, multiwalled carbon nanotubes were decorated with rhodium nanoparticles using a colloidal solution in the post-discharge of an RF atmospheric plasma of argon (Ar) or argon/oxygen (Ar:O$_2$). The properties of these hybrid materials towards the room temperature detection of NO$_2$, C$_2$H$_4$, CO, C$_6$H$_6$ and moisture were investigated and discussed in view of compositional and morphological studies. It was found that the presence of oxygen in the plasma treatment is essential to significantly enhance the gas response of Rh-decorated multiwalled carbon nanotubes and to av…
The electronic properties of multi-wall carbon nanotubes (MWNTs) have attracted much attention because they could lead to nano-sized electronic devices. Using chemical vapor deposition (CVD), MWNTs are produced in large quantities at a low cost. CVD-produced MWNTs, however, generally contain a considerable amount of structural defects due to their low temperature synthesis. Since these defects act as scattering centers in electron transport and thus limit the electronic mean free path (EMFP), high-temperature annealing should lengthen the EMFP. This is based on the previous experiments in whic…
Metallic cantilever in high vacuum atomic force microscope has been used as anode for field emission experiments from densely packed vertically aligned multi-walled carbon nanotubes. The high spatial resolution provided by the scanning probe technique allowed precise setting of the tip-sample distance in the submicron region. The dimension of the probe (curvature radius below 50nm) allowed to measure current contribution from sample areas smaller than 1um^2. The study of long-term stability evidenced that on these small areas the field emission current remains stable (within 10% fluctuations) …
We demonstrate a class of model nano-electromechanical systems (NEMS) based on multiwalled carbon nanotubes (MWNTs) which has longer inner cores coaxially oscillating inside their respective shorter outer shell holders and can operate at continuously controllable frequencies up to the gigahertz range when fuelled by AC electric fields. Its additional attributes include much larger oscillation amplitudes and forces and much lower rates of thermal dissipation (Q-factor = 10^5) and air damping (Q-factor = 10^4~10^5) than those of nano-beam based NEMS. A crucial feature of the conceived model NEMS…
In this work, a novel electrospun conductive polymer nanocomposite made of polycaprolactone with an exohedral complex made of multiwalled carbon nanotubes and fullerene C60 was prepared and characterized. The preparation was straightforward and the complexes self-assembled within the nanocomposite fibers. The nanocomposite showed electrical switching behavior due to charge accumulation of fullerene C60 upon electrical stimulation. Write-once read-many memory devices were fabricated by electrospinning a nanocomposite with 0.8%wt. fullerene C60 onto interdigitated coplanar electrodes. The device…
The Lifshitz theory of the van der Waals force is extended for the case of an atom (molecule) interacting with a plane surface of an uniaxial crystal or with a long solid cylinder or cylindrical shell made of isotropic material or uniaxial crystal. For a microparticle near a semispace or flat plate made of an uniaxial crystal the exact expressions for the free energy of the van der Waals and Casimir-Polder interaction are presented. An approximate expression for the free energy of microparticle- cylinder interaction is obtained which becomes precise for microparticle-cylinder separations much …
Third sound is studied for superfluid films of 4He adsorbed on multiwall carbon nanotubes packed into an annular resonator. The third sound is generated with mechanical oscillation of the cell, and detected with carbon bolometers. A filling curve at temperatures near 250 mK shows oscillations in the third sound velocity, with maxima at the completion of the 4th and 5th atomic layers. Sharp changes in the Q factor of the third sound are found at partial layer fillings. Temperature sweeps at a number of fill points show strong broadening effects on the Kosterlitz-Thouless (KT) transition, and ra…
This work discusses optical singularities and electrical conductivity behavior in a thin electrooptical cell filled with composites including multi-walled carbon nanotubes (MWCNTs) and nematic liquid crystal (LC). The MWCNTs with high aspect ratio $L/d\approx 300\div1000$ and nematic LC 5CB (4-pentyl-4-0-cyanobiphenyl) were used. The composites were prepared by introduction of MWCNTs ($0.0001\div0.1$ % wt) into LC solvent with subsequent sonication. The increase of MWCNT concentration (between $0.005\div0.05$ % wt) resulted in self-organization of MWCNTs and formation of micron-sized aggregate…
We report on the nano-electron beam assisted fabrication of atomically sharp iron-based tips and on the creation of a nano-soldering iron for nano-interconnects using Fe-filled multiwalled carbon nanotubes (MWCNTs). High energy electron beam machining has been proven a powerful tool to modify desired nanostructures for technological applications and to form molecular junctions and interconnections between carbon nanotubes. Recent studies showed the high degree of complexity in the creation of direct interconnections between multiwalled and CNTs having dissimilar diameters. Our technique allows…
Electron field emission characteristics of individual multiwalled carbon nanotubes have been investigated by a piezoelectric nanomanipulation system operating inside a scanning electron microscopy chamber. The experimental setup ensures a high control capability on the geometric parameters of the field emission system (CNT length, diameter and anode-cathode distance). For several multiwalled carbon nanotubes, reproducible and quite stable emission current behaviour has been obtained with a dependence on the applied voltage well described by a series resistance modified Fowler-Nordheim model. A…
The stabilization of carbon nanotubes via the filling with inner tubes is demonstrated by probing the optical transitions in double-walled carbon nanotube bundles under hydrostatic pressure with optical spectroscopy. Double-walled carbon nanotube films were prepared from fullerene peapods and characterized by HRTEM and optical spectroscopy. In comparison to single-walled carbon nanotubes, the pressure-induced redshifts of the optical transitions in the outer tubes are significantly smaller below $\sim$10 GPa, demonstrating the enhanced mechanical stability due to the inner tube already at low …
Atomistic simulations using a combination of classical forcefield and Density-Functional-Theory (DFT) show that carbon atoms remain essentially sp2 coordinated in either bent tubes or tubes pushed by an atomically sharp AFM tip. Subsequent Green's-function-based transport calculations reveal that for armchair tubes there is no significant drop in conductance, while for zigzag tubes the conductance can drop by several orders of magnitude in AFM-pushed tubes. The effect can be attributed to simple stretching of the tube under tip deformation, which opens up an energy gap at the Fermi surface.
We study the binding energy, intertube distance and electronic structure of bundles consisting of single walled carbon nanotubes of the same chirality. We model various nanotube structures (chiralities) and orientations with van der Waals density functional theory. The orientation of the tubes in the bundle strongly influences the properties of the bundles if the chirality of the tubes shares symmetry with the trigonal bundle structure, meaning chiralities which have a $60^\circ$-rotational symmetry (C$_6$-axis), e.g. ($12,0$) bundles. The bundle structure breaks the symmetry depending on the …
We simulate the twist of carbon nanotubes using atomic molecular dynamic simulations. The ultimate twist angle per unit length and the deformation energy are calculated for nanotubes of different geometries. It is found that the big tube is harder to be twisted while the small tube exhibits higher ultimate twisting ratio. For multi-walled nanotubes, the zigzag tube is found to be able to stand more deformation than the armchair one. We observed the surface transformation during twisting. Formation of structural defects is observed prior to fracture.
Multiwalled carbon nanotubes are shown to be ballistic conductors at room temperature, with mean free paths of the order of tens of microns. These experiments follow and extend the original experiments by Frank et al (Science, 280 1744 1998) including in-situ electron microscopy experiments and a detailed analysis of the length dependence of the resistance. The per unit length resistance r < 100 Ohm/micron, indicating free paths l > 65 microns, unambiguously demonstrate ballistic conduction at room temperature up to macroscopic distances. The nanotube-metal contact resistances are in the range…
In this letter, we demonstrate a strong dependence of the electrostatic deformation of doubly-clamped single-walled carbon nanotubes on both the field strength and the tube length, using molecular simulations. Metallic nanotubes are found to be more sensitive to an electric field than semiconducting ones of the same size. For a given electric field, the induced deformation increases with tube length but decreases with tube radius. Furthermore, it is found that nanotubes can be more efficiently bent in a center-oriented transverse electric field.
We report on the transport properties of novel carbon nanostructures made of partially unzipped carbon nanotubes, which can be regarded as a seamless junction of a tube and a nanoribbon. We find that graphene nanoribbons act at certain energy ranges as a perfect valley filters for carbon nanotubes, with the maximum possible conductance. Our results show that a partially unzipped carbon nanotube is a magnetoresistive device, with a very large value of the magnetoresistance. We explore the properties of several structures combining nanotubes and graphene nanoribbons, demonstrating that they beha…
We present a theoretical study of the role of the local environment in the electronic properties of carbon nanotubes: isolated single- and multi-wall nanotubes, nanotube-ropes, tubes supported on gold and cutted to finite length. Interaction with the substrate or with other tubes does not alter the scanning-tunneling-microscopy (STM) patterns observed for isolated tubes. STM-topographic images of topological defects (pentagon/heptagon pair) and tube-caps have also been studied. In both cases the obtained image depends on the sign of the applied voltage and it can be described in terms of the p…
We investigate by means of DFT/GGA+U calculations the electronic and structural properties of magnetic nanotubes composed of an iron oxide monolayer and (n,0) Boron Nitride (BN) nanotubes, with n ranging from 6 up to 14. The formation energy per FeO molecule of FeO covered tubes is smaller than the formation energy of small FeO nanoparticles which suggest that the FeO molecules may cover the BN nanotubes rather than to aggregate to form the FeO bulk. We propose a continuous model for the FeO covered BN nanotubes formation energy which predicts that BN tubes with diameter of roughly 13 Åare the…
We show that an electrical shift current is generated when electrons are photoexcited from the valence to conduction bands on a BN nanotube. This photocurrent follows the light pulse envelope and its symmetry is controlled by the atomic structure of the nanotube. We find that the shift current has an intrinsic quantum mechanical signature in which the chiral index of the tube determines the direction of the current along the tube axis. We identify discrete lattice effects in the tangent plane of the tube that lead to an azimuthal component of the shift current. The nanotube shift current can l…
We consider magnetic properties of a long, thin-walled ferromagnetic nanotube. We assume that the tube consists of isotropic homogeneous magnet whose spins interact via the exchange energy, the dipole-dipole interaction energy, and also interact with an external field via Zeeman energy. Possible stable states are the parallel state with the magnetization along the axis of the tube, and the vortex state with the magnetization along azimuthal direction. For a given material, which of them has lower energy depends on the value γ=R^2d/(L λ_x^2), where R is the radius of the tube, d is its thicknes…
The random phase approximation (RPA) theory is used to derive the Luttinger parameter g for metallic carbon nanotubes. The results are consistent with the Tomonaga-Luttinger models. All metallic carbon nanotubes, regardless if they are armchair tubes, zigzag tubes, or chiral tubes, should have the same Luttinger parameter g. However, a (10,10) carbon peapod should have a smaller g value than a (10,10) carbon nanotube. Changing the Fermi level by applying a gate voltage has only a second order effect on the g value. RPA theory is a valid approach to calculate plasmon energy in carbon nanotube s…
We report a first principles analysis of electronic transport characteristics for (n,n) carbon nanotube bundles. When n is not a multiple of 3, inter-tube coupling causes universal conductance suppression near Fermi level regardless of the rotational arrangement of individual tubes. However, when n is a multiple of 3, the bundles exhibit a diversified conductance dependence on the orientation details of the constituent tubes. The total energy of the bundle is also sensitive to the orientation arrangement only when n is a multiple of 3. All the transport properties and band structures can be we…
In this work, we report a theoretical coupled study of the structural and phonons properties of bundled single- and double-walled carbon nanotubes (DWNTs), under hydrostatic compression. Our results confirm drastic changes in volume of SWNTs in high-pressure regime as assigned by a phase transition from circular to collapsed phase which are strictly dependent on the tube diameter. For the DWNTs, those results show first a transformation to a polygonized shape of the outer tube and subsequently the simultaneous collapse of the outter and inner tube, at the onset of the inner tube ovalization. B…
Experiments with multiwalled carbon nanotubes and graphite as targets in a source of negative ions with cesium sputtering have shown that nanotubes with nanometer radii and micrometer length can be compared with micrometer size graphite grains to understand the irradiation effects that include the formation, sputtering of carbon clusters and the resulting structural changes. The simultaneous adsorption of cesium on the surface and bombardment by energetic cesium ions is shown to play its role in the cluster formation and sputtering of carbon atoms and clusters and the cesium substituted carbon…
We calculate the van der Waals energy of a C60 molecule when it is encapsulated in a single-walled carbon nanotube with discrete atomistic structure. orientational degrees of freedom and longitudinal displacements of the molecule are taken into account, and several achiral and chiral carbon nanotubes are considered. A comparison with earlier work where the tube was approximated by a continuous cylindrical distribution of carbon atoms is made. We find that such an approximation is valid for high and intermediate tube radii; for low tube radii, minor chirality effects come into play. Three molec…
The complete energy expression of a deformed single-walled carbon nanotube (SWNT) is derived in the continuum limit from the local density approximation model proposed by Lenosky {\it et al.} \lbrack Nature (London) {\bf 355}, 333 (1992)\rbrack and shows to be content with the classic shell theory by which the Young's modulus, the Poisson ratio and the effective wall thickness of SWNTs are obtained as $Y=4.70$TPa, $ν=0.34$, $h=0.75{\rm Å}$, respectively. The elasticity of a multi-walled carbon nanotube (MWNT) is investigated as the combination of the above SWNTs of layer distance $d=3.4 {\rm Å…
We compute electrostatic fields induced deformations of cantilevered finite-length metallic carbon nanotubes, using an energy minimization method based on a charge-dipole moment interaction potential combined with an empirical many-body potential. The influence of field strength, field direction and tube geometry on the electrostatic deflection is investigated for both single and double walled tubes. These results could apply to nanoelectromechanical devices based on cantilevered carbon nanotubes.
The magnetization reversal in ordered arrays of iron oxide nanotubes of 50 nm outer diameter grown by atomic layer deposition is investigated theoretically as a function of the tube wall thickness, $d_{w}$. In thin tubes ($d_{w}<13$ nm) the reversal of magnetization is achieved by the propagation of a vortex domain boundary, while in thick tubes ($d_{w}>13$ nm) the reversal is driven by the propagation of a transverse domain boundary. Magnetostatic interactions between the tubes are responsible for a decrease of the coercive field in the array. Our calculations are in agreement with recently r…
We present a first-principles study of the electronic transport properties of micrometer long semiconducting CNTs randomly covered with carbene functional groups. Whereas prior studies suggested that metallic tubes are hardly affected by such addends, we show here that the conductance of semiconducting tubes with standard diameter is on the contrary severely damaged. The configurational averaged conductance as a function of tube diameter and with a coverage of up to one hundred functional groups is extracted. Our results indicate that the search for a conductance-preserving covalent functional…
An investigation concerning the tautness of suspended carbon nanotubes (CNTs), grown using the chemical vapor deposition (CVD) method is presented. The suspended nanotubes were analyzed with both a transmission electron microscope (TEM), and a high resolution scanning electron microscope (HR-SEM). The HR-SEM and TEM investigations revealed that the interactions between CNTs among themselves, and with the surface on which they are grown, is a primary cause for the tautness of suspended tubes. Specifically, the tube-tube and tube-surface dynamics cause adjoining tubes to create a zipper effect, …
The work functions (WF) of single-walled carbon nanotubes and bundles are studied using first principles methods. For individual metallic tubes, the WF is independent of the chirality and increase slightly with tube diameter. For semiconducting tubes, the WF (as defined by the HOMO energy) decreases rapidly. The WF of nanotube bundles ($\sim$ 5 eV) shows no clear dependence on the tube size and chirality, slightly higher than individual tubes. Calculations on finite tubes show no substantial difference in the tube end and the side wall. Upon alkali-metal intercalation, the WF decreases dramati…
The synthesis of double-wall carbon nanotubes (DWCNTs) with highly unperturbed inner shells is reported using the catalytic vapor deposition method. Temperature dependent and high resolution Raman measurements show an enhanced phonon life-time of the inner tubes with respect to the outer ones and similar diameter SWCNTs. This proves that the inner tubes are unperturbed similar to the inner tubes in peapod-grown DWCNTs. The presence of the outer tube is argued to protect the inner tube from interaction with impurities and also to stabilize the growth of defect free inner tubes. The current mate…
We show that the photoluminescence intensity of single-walled carbon nanotubes is much stronger in tubes with large chiral angles - armchair tubes - because exciton resonances make the luminescence of zigzag tubes intrinsically weak. This exciton-exciton resonance depends on the electronic structure of the tubes and is found more often in nanotubes of the +1 family. Armchair tubes do not necessarily grow preferentially with present growth techniques; they just have stronger luminescence. Our analysis allows to normalize photoluminescence intensities and find the abundance of nanotube chiraliti…
Structural and thermal characteristics of crystalline ropes of single-wall carbon nanotubes (SWCNTs) are investigated. Novel crystalline ropes of polygonized SWCNTs produced by laser irradiation exhibit rounded-hexagonal cross sections in contrast to earlier observations of circular tubes. Extensive molecular dynamics (MD) simulations lead to several metastable structures of the lattice characterized by different tube cross sections, hexagonal, rounded-hexagonal and circular, and increasing cell volume. The competition between different tube shapes is analyzed and compared to experiments. On t…
Recently Zheng and Jiang [PRL 88, 045503 (2002)], based on static models, have proposed that multiwalled carbon nanotubes could be the basis for a new generation of nanooscilators in the several gigahertz range. In this work we present the first molecular dynamics simulation for these systems. Different nanotube types were considered in order to verify the reliability of such devices as gigahertz oscillators. Our results show that these nanooscillators are dynamically stables when the radii difference values between inner and outer tubes are of ~ 3.4 A. Frequencies as large as 38 GHz were obse…
For sparse materials like graphitic systems and carbon nanotubes the standard density functional theory (DFT) faces significant problems because it cannot accurately describe the van der Waals interactions that are essential to the carbon-nanostructure materials behavior. While standard implementations of DFT can describe the strong chemical binding within an isolated, single-walled carbon nanotube, a new and extended DFT implementation is needed to describe the binding between nanotubes. We here provide the first steps to such an extension for parallel and concentric nanotubes through an elec…
The structural and electronic properties of aluminum covered single wall carbon nanotubes (SWNT) are studied from first-principles for a large number of coverage. Aluminum-aluminum interaction that is stronger than aluminum-tube interaction, prevents uniform metal coverage, and hence gives rise to the clustering. However, a stable aluminum ring and aluminum nanotube with well defined patterns can also form around the semiconducting SWNT and lead to metallization. The persistent current in the Al nanoring is discussed to show that a high magnetic field can be induced at the center of SWNT.
We formulate the problem of adsorption onto the surface of a carbon nanotube as a lattice gas on a triangular lattice wrapped around a cylinder. This model is equivalent to an XXZ Heisenberg quantum spin tube. The geometric frustration due to wrapping leads generically to four magnetization plateaus, in contrast to the two on a flat graphite sheet. We obtain analytical and numerical results for the magnetizations and transition fields for armchair, zig-zag and chiral nanotubes. The zig-zags are exceptional in that one of the plateaus has extensive zero temperature entropy in the classical limi…
Over the past ten years, self-aligned TiO2 nanotubes have attracted tremendous scientific and technological interest due to their anticipated impact on energy conversion, environment remediation and biocompatibility. In the present manuscript, we review fundamental principles that govern the self-organized initiation of anodic TiO2 nanotubes. We start with the fundamental question: Why is self-organization taking place? We illustrate the inherent key mechanistic aspects that lead to tube growth in various different morphologies, such as rippled-walled tubes, smooth tubes, stacks and bamboo-typ…
Exploring the synthesis of novel molecular nanostructures has been in the forefront of material research in the last decade. One of the most interesting nanostructures are single wall carbon nanotubes (SWCNTs). Their catalyst free growth, however, remains an elusive goal. Here, we present the growth of single wall carbon nanotubes from organic solvents such as benzene and toluene in a confined environment, inside a host SWCNT. The solvents encapsulated in SWCNTs are transformed to an inner tube when subject to a heat treatment under dynamic vacuum at 1270 $^{\circ}$C. We used isotope labeling …
We performed first principles calculations on work functions of single wall carbon nanotubes (SWNTs), which can be divided into two classes according to tube diameter (D). For class I tubes (D > 1 nm), work functions lie within a narrow distribution (~0.1 eV) and show no significant chirality or diameter dependence. For class II tubes (D < 1 nm), work functions show substantial changes, with armchair tubes decrease monotonously with diameter, while zigzag tubes show opposite trend. Surface dipoles and hybridization effects are shown to be responsible for the observed work function change.
