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。
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.
出处
《功能材料》
EI
CAS
CSCD
北大核心
2006年第10期1634-1637,1642,共5页
Journal of Functional Materials
基金
国家自然科学基金资助项目(60567001)
关键词
硅
分子动力学模拟
表面重构
二聚体
Si
molecular dynamics simulation
surface reconstruction
dimer