Si10团簇与Si(111)面碰撞的紧束缚分子动力学模拟

利用紧束缚分子动力学方法模拟研究了Si10团簇与Si(111)表面碰撞的微观过程．研究了入射动能在10—60eV之间的碰撞过程，给出了不同时刻体系的原子位置的微观状态图．结果表明：Si10与Si(111)面碰撞时，吸附在晶体表面的能量域值为20eV，替位域能为30eV，损伤域能为40eV；入射能量大于50eV时，晶体表面严重损伤并且在60eV时，发现在外延层有Si7团簇生成；Si10团簇保持其结构特性吸附在Si(111)表面，需要的最佳能量在10～20ev之间，进而通过对碰撞结果的讨论得到了改变轰击能量可以控制外延生长的结构的结论。

Tight binding molecular dynamics simulations: Si10 cluster in collision with a Silicon (111) surface

The deposition of an Si 10 cluster with a bicapped tetragonal structure on an Si(111) surface is investigated by a molecular dynamics simulation, in which the bond order potentials are used to describe the interaction among silicon atoms. The incident energy of the cluster ranges from 0 to 60?eV per atom. The substrate suffers damages when the impact energy is increased over a threshold value. At the impact energy of 1020 ?eV, Si 10 reconstructs on the surface. Then the damage energy is 60 ?eV. Our simulation supports the related experimental results that the low energy cluster beam deposition(LECBD) is favorable for the formation of the nanostructured thin films, which can be controlled by varying the initial energy of clusters.