ADSORPTION OF LI ON Mo(110) SURFACE: A FIRST-PRINCIPLES STUDY

被引:2
作者
Zhou, Y. G. [1 ]
Zu, X. T. [1 ,2 ]
Nie, J. L. [1 ]
Xiao, H. Y. [1 ]
机构
[1] Univ Elect Sci & Technol China, Dept Appl Phys, Chengdu 610054, Peoples R China
[2] Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110015, Peoples R China
关键词
Density functional theory; Mo; Li; work function; STRUCTURAL-PROPERTIES; HYDROGEN ADSORPTION; ALKALI-METALS; WORK FUNCTION; ANOMALIES; CESIUM; MO; SB; PSEUDOPOTENTIALS; SPECTROSCOPY;
D O I
10.1142/S0218625X09013086
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
Periodic, self-consistent, density functional theory calculations have been performed to investigate Li adsorption on Mo(110) surface. It turns out that the long-bridge site is the most stable site and the Li-Mo surface alloy forms easily at high coverage with the substitution of Mo by Li atoms in the outermost layer. Work function analysis showed that the work function decreases dramatically as the coverage from 0 to 0.5 ML, and finally increases again at the coverage of 1 ML, which agrees well with the experimental finding of Kroger et al. (Surf. Sci. 449 (2000) 227-235). Vibrational properties, diffusion barrier of Li along the Mo(110) surface, and the energy of formation of the surface have also been investigated for Li adsorption at various coverages.
引用
收藏
页码:589 / 597
页数:9
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