A study of the oxidation and fluorination of single-walled carbon nanotubes by the MNDO method

被引：8
|
作者：
Zaporotskova, IV [1 ]
Lebedev, NG [1 ]
Chernozatonskii, LA [1 ]
机构：
[1] Volgograd State Univ, Volgograd 400062, Russia
来源：
PHYSICS OF THE SOLID STATE | 2002年 / 44卷 / 03期
关键词：
Oxygen; Oxygen Atom; Carbon Nanotubes; Fluorine; Cluster Model;
D O I：
10.1134/1.1462680
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
This paper reports on the results of MNDO calculations of the atomic adsorption of oxygen and fluorine on the surface of armchair and zigzag single-walled carbon nanotubes with a cylindrical symmetry. The calculations are carried out within the molecular cluster and ion-incorporated covalent-periodic cluster models at the modern quantum-mechanical semiempirical MNDO level. The electronic and energy characteristics of the oxidation and fluorination processes are analyzed, and the most energetically favorable oxide structure of the (6, 6) nanotube is determined. It is found that narrow-gap tubulenes show a tendency to metallic behavior as their surface is saturated with oxygen atoms. (C) 2002 MAIK "Nauka / Interperiodica".
引用
收藏
页码：482 / 484
页数：3
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