摘要
本文采用ＭＮＤＯ方法研究了Ｓｉｎ，Ｓｉｎ＋和Ｓｉｎ２＋（ｎ＝２—６）簇的原子结构，得到了一系列稳定的簇结构，并确定出每一类簇所对应的最佳稳定结构．从中发现，无论Ｓｉｎ，Ｓｉｎ＋还是Ｓｉｎ２＋簇，都存在共同的“幻数’，即４，５，６，然而，Ｓｉｎ，Ｓｉｎ＋和Ｓｉｎ２＋对应的稳定结构一般是各不相同的．本文的结构说明，以往人们单纯从中性Ｓｉｎ簇的研究去推断并解释Ｓｉｎ离子族的结构和性质是不恰当的，荷电将改变原子簇的构型．文中还指出了几个以前没有发现的稳定构型．
Abstract The atomic structures of Sin,Sin+ and Sin2+ (n= 2─6) have been studied by using MNDO method. A series of equilibrium structures have been obtained,the most stable ones are determined. Sin,Sin+ and Sin2+ have the common 'magic numbers' which are 4, 5 and 6,but the corresponding equilibrium structures are different. The resutts suggest that it is unreasonable to deduce the structures of ionic silicon clusters from those of neutral silicon clusters and that charging can change the structures of atomic clusters. Moreover,several new eguilibrium structures are also given.
基金
国家自然科学基金
