Si_(60)团簇与Si(111)面碰撞的紧束缚分子动力学模拟  

Tight-binding Molecular Dynamics Simulations: the Collisions of Si_(60) Clusters with Si(111) Surface

作　　者：李延龄[1] 黄红梅[2] 

机构地区：[1]徐州师范大学物理系,江苏徐州221116 [2]天津理工大学光电信息与电子工程系,天津300119

出　　处：《徐州师范大学学报（自然科学版）》2004年第4期31-33,共3页Journal of Xuzhou Normal University(Natural Science Edition)

基　　金：徐州师范大学自然科学基金资助项目(03XLB07)

摘　　要：利用普适的紧束缚分子动力学模拟研究在不同入射条件下Si60团簇与Si(111)面的碰撞机理,结果表明Si60分子是"非弹性分子",入射角度对碰撞结果有重要影响,Si60分子易和Si(111)面发生化学反应,其保持结构特性吸附于Si(111)表面的能量域值在50～80eV之间.The transferable tight-binding molecular dynamics simulations of Si_(60) impacting on a (Si(111)) surface with different incident energe and angle are reported.The result shows that Si_(60) molecule is inelastic,and the incident angle plays an important role in the collisions.The Si_(60) cluster with 50～80 eV incident kinetic energy can be adsorbed on the Si(111) surface.The stability of Si_(60) molecule is less than that of C_(60) molecule.

关 键 词：紧束缚分子动力学 团簇 碰撞 入射角 域值 化学反应 表面 SI(111) 生化 利用 

分 类 号：S561.5[农业科学—作物学] O561[理学—原子与分子物理]