Theoretical Study of the Structure and Conductivity of Potassium Atom-Modified (6,0) Single-Wall Carbon Nanotube

被引：1

作者：

Ren, Rui-Peng ^{[2
]}

Xi, Rui-Xin ^{[2
]}

Pang, Xian-Yong ^{[2
]}

Lv, Yong-Kang ^{[1
]}

机构：

[1] Taiyuan Univ Technol, Key Lab Coal Sci & Technol, Minist Educ & Shanxi Prov, Taiyuan 030024, Peoples R China

[2] Taiyuan Univ Technol, Coll Chem & Chem Engn, Taiyuan 030024, Peoples R China

来源：

INTEGRATED FERROELECTRICS | 2011年 / 127卷

基金：

中国国家自然科学基金;

关键词：

Structure and conductivity; SWCNT; DOS; AUGMENTED-WAVE METHOD; MATERIALS SCIENCE; FIELD-EMISSION; ARRAYS;

D O I：

10.1080/10584587.2011.575721

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

The variations in the structure and conductivity of zigzag (6,0) single-wall carbon nanotube (SWCNT) due to the addition of different numbers of potassium (K) atoms were investigated with the aid of density function theory (DFT) calculation. The calculated results for the modification of the K atom for (6,0) SWCNT suggest that the most favorable sites for K atom-adsorption is the face site for (6,0) SWCNT. A comparison of conductivities based on the densities of states (DOS) analysis between pure and K atom modified (6,0) SWCNTs indicates that the conductivity of latter is more significantly enhanced compared to that of the pure ones. The calculations were performed based on the PAW method standard basis sets using the VASP package of program.

引用

页码：121 / 127

页数：7

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