两种势下的Si(100)表面重构及二聚体形成过程的分子动力学模拟

Molecular dynamics simulation for Si(100) surface reconstruction under two kinds of potentials and dimer's formation process

分别采用Tersoff势与S-W势对不同温度下Si(100)面重构情况进行分子动力学模拟,找出了这两种势函数下发生重构的温度范围,进而采用S-W势对几种典型情况进行模拟研究。结果发现,二聚体形成前后的温度、内能会出现明显变化,高温时重构速度快但效果较差且不稳定,会形成吸附单体。原子间距为0.33nm左右是二聚体形成的关键距离。

The temperature scopes of the reconstruction for two kinds of potential functions were both found out by simulating the Si（100） surface respectively under the different temperatures by adopting Tersoff and S-W potential. Then some kinds of typical cases were discussed by adopting S-W potential. Our results indicate that the temperature and the intrinsic energy will evidently change in the course of dimer＇s formation;at the high temperature, the reconstruction finishes faster, but the effect is worse and unsteady, it will form ad-dimer; two atoms distance 0.33nm or so is the pivotal distance of dimer＇s formation.