First-principles study of electronic structure of double-walled and single-walled carbon nanotubes

被引：8

作者：

Qin, Chenglong ^{[1
]}

Tian, Zean ^{[1
]}

Luo, Xiangyan ^{[1
]}

Xie, Quan ^{[1
]}

Nie, Tao ^{[1
]}

Guo, Xiaotian ^{[2
,3
]}

机构：

[1] Guizhou Univ, Inst Adv Optoelect Mat & Technol, Coll Big Data & Informat Engn, Guiyang 550025, Peoples R China

[2] Anshun Univ, Sch Math & Phys, Anshun 561000, Peoples R China

[3] Xinxiang Univ, Sch Phys & Elect Engn, Xinxiang 453000, Henan, Peoples R China

来源：

CERAMICS INTERNATIONAL | 2021年 / 47卷 / 02期

基金：

中国国家自然科学基金;

关键词：

DWCNTs; SWCNTs; Band gap; Metallization tendency; Transfer electrons;

D O I：

10.1016/j.ceramint.2020.09.115

中图分类号：

TQ174 [陶瓷工业]; TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

The density functional theory (DFT) is adopt to study the electronic structure of 56 double-walled carbon nanotubes (DWCNTs) and 25 corresponding single-walled carbon nanotubes (SWCNTs) with GGA-PBE. The band gap of SWCNTs is given by the formula E-g = 6.084/d + c and E-g = 8.168/d + c (E-g and c in eV, d in angstrom) for the n = 3p+1 and n = 3p+2 respectively when n > 8 (d > 7 angstrom), where d represents the diameter of tubes and c is the correction for band gap. The band gap and charge transfer of DWCNTs have also been studied. We found that the band gap of DWCNTs is always smaller than the mean value of the sum of corresponding SWCNTs, which qualitatively explains the metallization tendency. Due to the interaction between the tubes, all DWCNTs always transfer electrons from the outer tubes to the inside of inner tubes except for the DWCNTs with an inner tube of (4, 0).

引用

页码：2665 / 2671

页数：7

共 39 条

[1] Synthesis of high growth rate SWCNTs and their magnetite cobalt sulfide nanohybrid as super-adsorbent for mercury removal [J].