Modulation of the Work Function of Capped Single-Walled Carbon Nanotube by Alkali-Metal Adsorption: A Theoretical Study

被引：28
|
作者：
Xu, Shun-Fu [1 ]
Yuan, Guang [1 ,2 ]
Li, Chun [1 ]
Liu, Wei-Hui [1 ]
Mimura, Hidenori [2 ]
机构：
[1] Ocean Univ China, Sch Informat Sci & Engn, Dept Phys, Qingdao 266100, Peoples R China
[2] Shizuoka Univ, Elect Res Inst, Hamamasu 4328011, Japan
来源：
JOURNAL OF PHYSICAL CHEMISTRY C | 2011年 / 115卷 / 18期
基金：
中国国家自然科学基金;
关键词：
FIELD-EMISSION PROPERTIES; ELECTRONIC-STRUCTURES; CS TREATMENT; PRISTINE;
D O I：
10.1021/jp200885m
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 influence of alkali-metal (Li/Na/Cs) adsorption on work functions of (5, 5) and (9, 0) single-walled carbon nanotubes (CNTs) with a capped edge was investigated by first-principles calculations. After alkali-metal adsorption, the work functions of (5, 5) and (9, 0) CNTs decrease and vary linearly with the electronegativity of the element, but the positions where the alkali atom is adsorbed considerably influence the work functions. However, any vacancy defect on the cap raises the work functions of the CNTs. The variations in the work functions are mainly attributed to changes in the Fermi levels induced by charge redistributions. Additionally, alkali-metal adsorption can improve the electric conductivity of a CNT mixture.
引用
收藏
页码：8928 / 8933
页数：6
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