Hiral effects of single-wall carbon nanotube fluorination and hydrogenation

被引：13
|
作者：
Lebedev, NG
Zaporotskova, LV
Chernozatonskii, LA
机构：
[1] Volgograd State Univ, Volgograd 400062, Russia
[2] Russian Acad Sci, Inst Biochem Phys, Moscow 117334, Russia
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2004年 / 100卷 / 04期
关键词：
fluorination; hiral carbon nanotubes; hydrogenation; molecular cluster model;
D O I：
10.1002/qua.20111
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：
The results of calculations of the electronic and energy characteristics of atomic hydrogen and fluorine adsorption processes on an external surface of single-wall hiral carbon nanotubes in, m) are represented. Molecular cluster model within a framework of quantum chemical semiempirical schemes modified neglect of diatomic overlap (MNDO) and parametric method 3 (PM3) has been used. Sorption properties of (4,1), (4,2), (4,3), (5,1), (5,3), (5,4), (6,1), (6,2), (6,3), (6,4), and (6,5) tubes have been considered. Periodical behavior of the chemical bond and activation energies as nanotube diameter functions has been found. It appeared that (4,2), (4,3), and (5,1) nanotubes show more effective adsorption processes and (5,3), (5,4), (6,2), and (6,3) tubes are not advantageous for the chemisorptions. (C) 2004 Wiley Periodicals, Inc.
引用
收藏
页码：548 / 558
页数：11
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