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Si(100)2×1表面上Li原子之间的相互作用与表面结构相变

物理学报, 1993, 42(7): 1116-1120.
DOI: 10.7498/aps.42.1116
CSTR: 32037.14.aps.42.1116

INTERACTION BETWEEN Li ATOMS ON Si(100)2×1 AND PHASE CHANGE OF SURFACE STRUCTURE

Acta Phys. Sin., 1993, 42(7): 1116-1120.
DOI: 10.7498/aps.42.1116
CSTR: 32037.14.aps.42.1116
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  • 摘要

    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(100)2×1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(2×1)转变成Si(100)-Li(1×1)的结构相变模型。

     

    Abstract

    Using ASED-MO method and cluster models, the chemisorption energy of Li on Si(l00) 2×1 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(2×1) to Li(l×l) in the 1 mono-layer range is proposed.

     

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