Electronic structure of wunctions of carbon nanotubes

被引：0

作者：

Popov, A. P. ^{[1
]}

Bazhin, I. V. ^{[1
]}

Bogoslavskaya, E. S. ^{[1
]}

机构：

[1] Rostov State Pedagog Univ, Dept Educ Qual Control, Bolshaya Sadovaya Str,33, Rostov Na Donu 344007, Russia

来源：

HYDROGEN MATERIALS SCIENCE AND CHEMISTRY OF CARBON NANOMATERIALS | 2007年

关键词：

Y-junctions of nanotubes; defects of bonds and geometrical distortions; molecular simulation; quantum-chemical calculations;

D O I：

10.1007/978-1-4020-5514-0_101

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Equilibrium geometry parameters, total energies, heats of formation, energies of HOMO and LUMO orbitals, and density of one-electron states for some nanotubes Y-junctions of twig types are computed in the frames of semi-empirical quantum chemistry PM3-method.

引用

页码：801 / +

页数：2

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