Work functions of capped (5, 5) and (9, 0) single-walled carbon nanotubes adsorbed with alkali-metal atoms
Work functions of capped (5, 5) and (9, 0) single-walled carbon nanotubes adsorbed with alkali-metal atoms
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DOI：
10.1063/1.3449116
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发表时间：
2010-06
影响因子：
4
通讯作者：
Shunfu Xu;G. Yuan;Chun Li;Zhi-Jun Jia;H. Mimura
中科院分区：
文献类型：
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作者：
Shunfu Xu;G. Yuan;Chun Li;Zhi-Jun Jia;H. Mimura
用第一性原理计算方法研究了碱金属(Li或Cs)吸附对(5，5)和(9，0)单壁碳纳米管(CNTs)功函数的影响。Cs吸附后，(5，5)和(9，0)碳纳米管的功函数比吸附锂的碳纳米管更明显。功函数的下降是由于电子从碱原子转移到碳纳米管引起的费米能级的增加和真空度的降低。空位缺陷提高了原始碳纳米管和碱金属吸附碳纳米管的功函数。
The influence of alkali metal (Li or Cs) adsorption on the work functions of capped (5, 5) and (9, 0) single-walled carbon nanotubes (CNTs) was investigated using first-principles calculations. After Cs adsorption, the decrease in the work functions of (5, 5) and (9, 0) CNTs was more pronounced than that of Li-adsorbed CNTs. The decline in the work functions was due to the increase in Fermi levels and the decrease in vacuum levels induced by electrons transfer from the alkali atom to the CNTs. A vacancy defect raised the work functions of the pristine and alkali-metal-adsorbed CNTs.