富勒烯包覆碳纳米管的巴基-玉米：范德华复合材料
Bucky-Corn: Van der Waals Composite of Carbon Nanotube Coated by Fullerenes
摘要：
单壁碳纳米管（SWCNT）表面能否覆盖一层C60，形成一个只有VdW相互作用的外配体纯碳杂化体？本文解决了这个问题，并证明了富勒烯壳层在这样的巴克玉米结构可以是稳定的。本文对单壁碳纳米管上的C60和C70分子、单壁碳纳米管上的C60二聚体以及单壁碳纳米管束上的C60分子的结构、稳定性和电子性质进行了理论研究。用分子动力学方法计算了巴基玉米的几何构型和总能量，用密度泛函理论方法模拟了电子能带结构.
英文摘要：
Can C60 layer cover a surface of single-wall carbon nanotube (SWCNT) forming an exohedral pure-carbon hybrid with only VdW interactions? The paper addresses this question and demonstrates that the fullerene shell layer in such a bucky-corn structure can be stable. Theoretical study of structure, stability and electronic properties of the following bucky-corn hybrids is reported: C60 and C70 molecules on an individual SWCNT, C60 dimers on an individual SWCNT as well C60 molecules on SWNT bundles. The geometry and total energies of the bucky-corns were calculated by the molecular dynamics method while the density functional theory method was used to simulate the electronic band structures.
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