Si_6和Si_(10)微集团结构的X_α-SW研究

Study of Si_6 and Si_(10) Microclusters with Self-consistent-Field and Multi-scattering X_α Method

本文分析了Si 原子微集团中存在幻数的原因,并用自洽场—多重散射Xa 方法,从能量最低原理,研究了6个Si 原子微集团和10个Si 原子微集团的可能构型,指出悬挂键在Si 微集团中起了重要作用,同时必须考虑键角畸变的因素.

The mechanism of existing the magic number of silicon microclustersis analyzed by considering the dangling bonds.The possible structures of Si_6 andSi_(10) are studied by using the self-consistcnt-field and X_α scattered wave methodand by taking into account the minimum total energy of the clusters.It is shownthat both the dangling bonds and the distortion of the bond angles play roles insilicon microclusters.