【摘要】 利用基于经验势(Tersoff势)的蒙特卡罗方法研究碳团簇稳定结构和硅片(100)表面重构这两个物理过程。模拟结果是含有偶数个原子的小团簇是主要由六圆环平铺而成,像石墨片似的平面结构。而含有奇数个原子的小团簇,会在团簇中心生成碳五圆环,团簇的会围绕五圆环卷曲。得到的结论是碳团簇的结构与团簇的幻数有关。模拟硅片表面重构的结果显示硅单晶表面有五种不同的重构模式,并且在不同的温度条件下,这几种重构模式所占的比重也不一样。低温时,硅单晶表面是以无重构的1×1二聚体为主。随温度升高,硅单晶表面出现2×1、c(2×2)、c(4×2)等重构模式。而在高温时,单晶硅(100)表面将出现的一种新的重构方式———吸附二聚体,它很可能是硅片的外沿生长、成核过程的关键。更多还原

【Abstract】 The stable structure of carbon cluster were simulated with the monte carlo method ,which is based on the tersoff potential,and we found that when the number of atoms that construct a cluster is even, the carbon cluster would have a graphite_like planar structure, but when the number is odd, the carbon cluster would tend to huddle.　　By simulating the reconstruction process of Si atoms in a fresh (100) surface, we found that there are different reconstruction modes, and at different temperature condition, the dominating reconstruction mode would be different. One of these mode’s, is the so_called ad_dimer, may play the key role in the epitaxial growth.更多还原