Here we report the photoemission studies of intercalation process of Fe underneath graphene layer on Ni(111). The process of intercalation was monitored via XPS of corresponding core levels and UPS of the graphene-derived $π$ states in the valence band. \textit{fcc}-Fe films with thickness of 2-5 monolayers at the interface between graphene and Ni(111) form epitaxial magnetic layer passivated from the reactive environment, like for example oxygen gas.
It has been recently reported that graphene is able to significantly reduce the friction coefficient of steel-on-steel sliding contacts. The microscopic origin of this behavior has been attributed to the mechanical action of load carrying capacity. However, a recent work highlighted the importance of the chemical action of graphene. According to this work graphene reduces the adhesion of iron interfaces by reducing the surface energy thanks to a passivation effect. The aim of the present work is to clarify the still debated lubricating behavior of graphene flakes. We perform pin-on-disc experi…
We report the preparation of the interface between graphene and the strong Rashba-split BiAg$_2$ surface alloy and investigatigation of its structure as well as the electronic properties by means of scanning tunneling microscopy/spectroscopy and density functional theory calculations. Upon evaluation of the quasiparticle interference patterns the unpertrubated linear dispersion for the $π$ band of $n$-doped graphene is observed. Our results also reveal the intact nature of the giant Rashba-split surface states of the BiAg$_2$ alloy, which demonstrate only a moderate downward energy shift upon …
Graphene is a material of excellent mechanical properties, which make it an ideal fiber for reinforcing metal. Since iron is the most used metal in the world, reinforcing iron with graphene can reduce the overall requirement of material in any application where strength is demanded. However, the effect of graphene reinforcement on the mechanical properties of iron needs to be known before the industrial application of the composite. In this paper, we have investigated the mechanical properties of graphene-reinforced iron composite by Molecular Dynamics (MD) method for various conditions. The p…
Recent tribological experiments revealed that graphene is able to lubricate macroscale steel-on-steel sliding contacts very effectively both in dry and humid conditions. This effect has been attributed to a mechanical action of graphene related to its load-carrying capacity. Here we provide further insight into the functionality of graphene as lubricant by analysing its tribochemical action. By means of first principles calculations we show that graphene binds strongly to native iron surfaces highly reducing their surface energy. Thanks to a passivating effect, the metal surfaces coated by gra…
Inspired by recent experimental realizations of two-dimensional (2D) metals and alloys, we theoretically investigate the stability and electronic properties of monolayer (ML) Fe-C compounds and pure Fe. According to our and others theoretical results, the experiment [Science 343, 1228 (2014)] proposed ML pure Fe square-lattices embedded in graphene (Gr) pores are energetically unstable compared to that of the Fe triangular-lattices in Gr. To solve the above contradiction, we search for the stable structures of ML Fe-C with various Fe to C ratios (as a generalization of ML Fe in Gr) using ab in…
Interaction of iron clusters (Fe_n; n <= 6) with a divacancy in graphene
本文采用从头算密度泛函方法研究了石墨烯中Fe_n; n <= 6的双空位团簇的化学和磁相互作用。我们的研究结果表明，显着的簇和石墨烯之间的化学相互作用。结果，在石墨烯存在下，在扭曲的Fe团簇上出现复杂的磁矩分布，并导致与自由团簇相比更低的平均磁矩。簇的存在还防止了已知在具有双空位缺陷的石墨烯片中表现出的5-8-5环状结构的形成。团簇诱导的电子态主要是费米能级附近的d-字符。
Plasmonics has established itself as a branch of physics which promises to revolutionize data processing, improve photovoltaics, increase sensitivity of bio-detection. A widespread use of plasmonic devices is notably hindered (in addition to high losses) by the absence of stable and inexpensive metal films suitable for plasmonic applications. This may seem surprising given the number of metal compounds to choose from. Unfortunately, most of them either exhibit a strong damping of surface plasmons or easily oxidize and corrode. To this end, there has been continuous search for alternative plasm…
Depositing magnetic insulators on graphene has been a promising route to introduce magnetism via exchange proximity interaction in graphene for future spintronics applications. Molecule-based magnets may offer unique opportunities because of their synthesis versatility. Here, we investigated the magnetic proximity effect of epitaxial iron phthalocyanine (FePc) molecules on high-quality monolayer and bilayer graphene devices on hexagonal boron nitride substrate by probing the local and non-local transport. Although the FePc molecules introduce large hole doping effects combined with mobility de…
Linking structure is a new concept characterizing topological semimetals, which indicates the interweaving of gap-closing nodes at the Fermi energy ($E_F$) with other nodes below $E_F$. As the number of linked nodes can be changed only via pair-creation or pair-annihilation, a linked node is more stable and robust than ordinary nodes without linking. Here we propose a new type of a linked nodal structure between a nodal line (nodal surface) at $E_F$ with another nodal line (nodal surface) below $E_F$ in two-dimensional (three-dimensional) spinless fermion systems with $\mathcal{IT}$ symmetry w…
First-principles calculations of the effect of carbon coverage on the atomic, electronic and magnetic structure of nickel and iron substrates demonstrate insignificant changes in the interatomic distances and magnetic moments on the atoms of the metallic substrates. The coverage of the iron surface by mono- and few-layer graphene induces significant changes in the orbital occupancies and exchange interactions between the layers in contrast to the case of a nickel substrate for which changes in the orbital ordering and exchange interactions are much smaller. Experimental measurements demonstrat…
Transition metal phthalocyanines (TMPc's) are under intense scrutiny in the field of spintronics, as they may be promising storage devices. The simplicity and cheapness of such molecules increase their commercial potential. There is an active study of how the magnetic moment of the metal centre of such molecules can be changed. Here, we particularly consider the iron phthalocyanine molecule (FePc) on a graphene layer as a substrate. We study how graphene defects (the Stone-Wales defect, B-doping, N-doping, S-doping, and combined B (N, S)-doped Stone-Wales defects) change the FePc electronic st…
Inspired by recent experimental realizations of monolayer Fe membranes in graphene perforations, we perform ab initio calculations of Fe monolayers and membranes embedded in graphene in order to assess their structural stability and magnetization. We demonstrate that monolayer Fe has a larger spin magnetization per atom than bulk Fe and that Fe membranes embedded in graphene exhibit spin magnetization comparable to monolayer Fe. We find that free-standing monolayer Fe is structurally more stable in a triangular lattice compared to both square and honeycomb lattices. This is contradictory to th…
Graphene - transition metal phthalocyanine (G-MPc) hybrid systems constitute promising platforms for densely-packed single-molecule magnets (SMMs). Here, we selected iron(II) phthalocyanine (FePc) and investigated its interaction with pristine and defective graphene layers employing density functional theory. Our calculations indicate that thorough proper dehydrogenation of the benzol rings in the FePc molecule its adsorption to graphene is thermodynamically favorable. In general, the presence of anchoring sites on the graphene layer, i.e. point defects, additionally facilitates the adsorption…
During the last decade of high-pressure research a whole new series of iron oxides was discovered, like Fe$_4$O$_5$, Fe$_5$O$_6$, Fe$_7$O$_9$ etc., featuring closely related structures with arrays of one-dimensional (1D) chains of trigonal prisms embedded between slabs of octahedra. Here, we develop a unified approach to the series based on a specific crystallographic generation mechanism which predicts the structures of these oxides and naturally classifies them in terms of the slab cycle. When including magnetic interactions, we show that the 1D chains have a symmetry protection against magn…
Magnetic materials have found wide application ranging from electronics and memories to medicine. Essential to these advances is the control of the magnetic order. To date, most room-temperature applications have a fixed magnetic moment whose orientation is manipulated for functionality. Here we demonstrate an iron-oxide and graphene oxide nanocomposite based device that acts as a tunable ferromagnet at room temperature. Not only can we tune its transition temperature in a wide range of temperatures around room temperature, but the magnetization can also be tuned from zero to 0.011 A.m$^2$/kg …
We analyze the symmetry and topological features of a family of materials closely related to penta-graphene, derived from it by adsorption or substitution of different atoms. Our description is based on a novel approach, called topological quantum chemistry, that allows to characterize the topology of the electronic bands, based on the mapping between real and reciprocal space. In particular, by adsorption of alkaline (Li or Na) atoms we obtain a nodal line metal at room temperature, with a continuum of Dirac points around the perimeter of the Brillouin zone. This behavior is also observed in …
Fe $_3$ O $_4$（111）/graphene/Ni（111）三层膜被提出用作理想的自旋过滤夹层，其中利用磁铁矿的半金属性质。通过对石墨烯/Ni（111）上预沉积的薄铁层进行连续氧化，在石墨烯/Ni（111）上制备了薄磁铁矿层，并通过低能电子衍射（LEED）和芯能级以及价带的光电子能谱学（PES）研究了形成的系统。夹在两个铁磁层之间的石墨烯膜的电子结构和结构质量在磁铁矿形成后保持不变，如LEED和PES数据所证实的。
