Abstract
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.
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