Surface diffusion of a hydrogen atom on smooth lithium(100) surface using ab initio cluster study

Acta Chimica Sinica ›› 1990, Vol. 48 ›› Issue (1): 11-16. Previous Articles Next Articles

Original Articles

氢原子在平坦金属锂(100)面上表面扩散行为的ab initio研究

王泽新;关大任;蔡政亭;丁世良;邓从豪

青岛化工学院应用化学系;山东大学理论化学研究室

发布日期:1990-01-15

Surface diffusion of a hydrogen atom on smooth lithium(100) surface using ab initio cluster study

WANG ZEXIN;GUAN DAREN;CAI ZHENGTING;DIN SHILIAN;DENG CONGHAO

Published:1990-01-15

Abstract

The behavior of H atom adsorbed on smooth Li(100) surface was studied by using Li3(4.3)-H and Li9(5.4)-H small atomic cluster models. The potential curve of the adsorbed atoms and the diffusion potential and the adsorption of mechanism were determine From these results the shortest diffusion length of H on smooth Li surface can be calculated

Key words: HYDROGEN, LITHIUM COMPOUNDS, CLUSTER COMPOUND, ENERGY LEVELS, AB INITIO CALCULATION, MOLECULAR ORBITAL THEORY, ACTIVATION ENERGY, DIFFUSION, POTENTIAL BARRIER, ANISOTROPY

CLC Number:

O64
O647

Cite this article

WANG ZEXIN;GUAN DAREN;CAI ZHENGTING;DIN SHILIAN;DENG CONGHAO. Surface diffusion of a hydrogen atom on smooth lithium(100) surface using ab initio cluster study[J]. Acta Chimica Sinica, 1990, 48(1): 11-16.

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氢原子在平坦金属锂(100)面上表面扩散行为的ab initio研究

Surface diffusion of a hydrogen atom on smooth lithium(100) surface using ab initio cluster study

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