Abstract
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.
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