中文摘要：

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。

英文摘要：

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.