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Advances in Physical Chemistry
Volume 2015 (2015), Article ID 506894, 6 pages
Research Article

Geometry, Energy, and Some Electronic Properties of Carbon Polyprismanes: Ab Initio and Tight-Binding Study

1Department of Condensed Matter Physics, National Research Nuclear University MEPhI (Moscow Engineering Physics Institute), Kashirskoe Shosse 31, Moscow 115409, Russia
2Laboratory of Computational Design of Nanostructures, Nanodevices and Nanotechnologies, Research Institute for the Development of Scientific and Educational Potential of Youth, Aviatorov Street 14/55, Moscow 119620, Russia

Received 30 July 2015; Revised 7 October 2015; Accepted 11 October 2015

Academic Editor: Miquel Solà

Copyright © 2015 Konstantin P. Katin et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


We report geometry, energy, and some electronic properties of [n,4]- and [n,5]prismanes (polyprismanes): a special type of carbon nanotubes constructed from dehydrogenated cycloalkane C4- and C5-rings, respectively. Binding energies, interatomic bonds, and the energy gaps between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) have been calculated using density functional approach and nonorthogonal tight-binding model for the systems up to thirty layers. It is found that polyprismanes become more thermodynamically stable as their effective length increases. Moreover, they may possess semiconducting properties in the bulk limit.