Si60团簇的结构及其与Si(111)面间碰撞的分子动力学模拟

利用紧束缚分子动力学退火方法模拟研究了Si60团簇的稳定结构和基态能量,结果表明Si60团簇为具有T对称性的截顶二十面体的富勒烯结构,平均键长为0236nm,直径为0933nm,原子结合能为4.45eVatom,JahnTeller效应对Si60团簇的结构有很大影响.通过对Si60分子和Si(111)面碰撞机理的粒子数、体积和能量不变分子动力学模拟,发现Si60分子吸附在Si(111)面所需要的垂直入射动能为40eV,Si60分子远不如C60分子稳定 关键词： 紧束缚 JahnTeller效应 碰撞

Tight-binding molecular dynamics simulations:the structure and stability of Si60 cluster

The structure and stability of Si 60 clusters are simulated based on the tight-binding molecular dynamics with transferability. It is found that the stable structure of a Si 60 cluster is a distorted truncated icosahedron, with T symmetry, its average bond length and diameter is 0.236 and 0.933nm. The effect of Jahn Teller has an important influence on the structure of Si 60 clusters .The results of the collisions of Si 60 clusters with Si(111)surface shows that Si 60 molecules with 40eV incident kinetic energy can be adsorbed on the Si(111)surface. Si 60 molecules are less stability than C 60 molecules.