摘要
运用集团模型和自洽EHT方法研究氢原子在金刚石表面的吸附.计算表明,氢在金刚石表面倾向于顶位吸附,且根据吸附后电子态的变化,可以对金刚石表面其禁带中是否存在本征表面态这一理论与实验的不一致给予一定的解释.
Cluster models and self-consistent EHT method are used to study the electronic and ato-mic structure of chemisorbed hydrogen on diamond (111) surface.It is found that top sitechemisorption is mere plausible.The densities of states are calculated,An explanation of thecontradiction between theoretical and experimental results on the existance of intrinsic surfacestate is given.
关键词
表面态
金刚石
氢
悬挂键
位能曲线
Surface state
diamond surface
dangling bond
potential curve
