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化学学报
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化学学报 ›› 1990, Vol. 48 ›› Issue (1): 11-16. 上一篇    下一篇

研究论文

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   

  1. 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

PDF

678

被引次数

4

本文用Li7(4,3)-H和Li9(5,4)-H小原子簇模拟氢原子在平坦金属锂(100)面吸附体系, 取小基组作了各吸附位吸附势能曲线及相应分子轨道能级图、吸附和表面扩散势能面的ab initio研究。结果表明, 氢原子优先吸附在配位数较高的吸附位上, 并倾向于由高配位数吸附位向低配位数吸附位迁移, 表面扩散各向异性, 扩散跳跃步长与锂单晶晶格原子间距数量级相同。从吸附和表面扩散势能确定了最低能量表面扩散途径, 分析了原子在平坦金属表面上迁移的微观过程。

关键词: 氢, 锂化合物, 簇状化合物, 能级, 从头计算法, 分子轨道理论, 活化能, 扩散, 势垒, 各向异性

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

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