Modification of conductive properties of (10,0) zigzag single-walled carbon nanotubes (SWCNT) by alkali metals absorption

被引：9
作者：
Hamadanian, Masood [1 ,2 ]
Tavangar, Zahra [2 ]
Noori, Banafsheh [2 ]
机构：
[1] Univ Kashan, Inst Nano Sci & Nano Technol, Kashan, Iran
[2] Univ Kashan, Fac Chem, Dept Phys Chem, Kashan, Iran
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2014年 / 1076卷
关键词：
Single-walled carbon nanotube (SWCNT); Zigzag nanotube; Conductive properties; Alkali metal; Density functional theory; ELECTRONIC-PROPERTIES; HYDROGEN STORAGE; ADSORPTION; LI; FE;
D O I：
10.1016/j.molstruc.2014.07.017
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：
We have investigated the electronic and structural properties of (10,0) zigzag single-walled carbon nanotubes (SWCNT) which have adsorbed different alkali metals (X: Li, Na, K, and Cs) and the hydrogen atom by using Density Functional Theory (DFT). It was discovered that among the alkali elements, Li atoms form the strongest bond with SWCNT. In addition, a significant shift was observed in the electronic state of alkali-adsorbed SWCNT compared to pristine SWCNT. Finally, it was proposed that due to showing excellent electronic structure, these modified nanotubes can be applied in new electronic devices, such as transistors, and field emission displays. (C) 2014 Elsevier B.V. All rights reserved.
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收藏
页码：49 / 54
页数：6
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