Based on the above calculation, we havealso studied the electronic energy structure and total density of states using a slabmodel of 12-layers of Si(111) with and without monolayer of adsorbates and the EHT-ETB method.

 
  • 计算结果表明;F可以吸附在Si(111)面的顶位和三度空位上;但以顶位为更稳状态.;顶位吸附时;F与表面的距离为1
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