Bucky-corn: van derWaals composite of carbon nanotube coated by fullerenes

作者：Chernozatonskii Leonid A; Artyukh Anastasiya A; Demin Victor A; Katz Eugene A^*

来源：Molecular Physics, 2016, 114(1): 92-101.

DOI：10.1080/00268976.2015.1086834

• Carbon hybrid nanostructure
• nanotubes
• fullerenes
• molecular dynamics
• density functional theory

Can a C-60 layer cover a surface of single-wall carbon nanotube (SWCNT) forming an exohedral pure-carbon hybrid with only van der Waals interactions? The aim of the present paper is to address this question and to demonstrate that the fullerene shell layer in such a bucky-corn structure can be stable. Theoretical study of the structure, stability and electronic properties of bucky-corn hybrids is reported for the shell of C-60 and C-70 molecules on an individual SWCNT, C-60 dimers on an individual SWCNT as well as C-60 molecules on SWNT bundles. The geometry and total energies of the bucky-corn hybrids 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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• 出版日期2016-1-2