Geometry, Energy, and Some Electronic Properties of Carbon Polyprismanes: Ab Initio and Tight-Binding Study
作者： Konstantin P. Katin , Stanislav A. Shostachenko , Alina I. Avkhadieva , Mikhail M. Maslov
DOI: 10.1155/2015/506894
关键词:
摘要: We report geometry, energy, and some electronic properties of [n,4]- [n,5]prismanes (polyprismanes): a special type carbon nanotubes constructed from dehydrogenated cycloalkane C4- C5-rings, respectively. Binding energies, interatomic bonds, the energy gaps between highest occupied molecular orbital (HOMO) lowest unoccupied (LUMO) have been calculated using density functional approach nonorthogonal tight-binding model for systems up to thirty layers. It is found that polyprismanes become more thermodynamically stable as their effective length increases. Moreover, they may possess semiconducting in bulk limit.
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