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本文用原子交迭和电子离域-分子轨道方法和原子集团模型, 计算了Li 原子在Si (1 0 0 )2 ×l 表面上的吸附能和吸附Li 原子之间的相互作用, 提出了一种在Li 原子的覆盖度将接近于一个单原子层时, 随着覆盖度的进一步增加, 表面结构连续地从Si (100)-Li (2 × l) 转变成Si( 10 0 )一L i(1×1 ) 的结构相变模型.Using ASED-MO method and cluster models, the chemisorptions energy of Li on Si(100) 2XI surface and the interaction between two adsorbed Li atoms are calculated. A new model which Can be used to explain the transition from Si(100)-Li(2Xl) to Li(1Xl) in the 1 monolayer range is proposed.
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中国物理学会期刊
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