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在过去二十年里,对中等尺寸硅团簇的研究一直十分活跃.为阐明低能团簇从中等到大尺寸的生长行为,我们对SiN团簇在21≤N≤50,和N=60的结构和相对稳定性进行论述.对Si21-Si29,除Si27外最低能量结构是扁长形.对N≥30,SiN团簇倾向于形成填充富勒烯结构.随着团簇尺寸的增大(N≥41),内部开始出现四面体结构,可视为金刚石晶格结构形成的初始阶段.当团簇尺寸达到N=60时,其已偏离小团簇的类分子行为,但向块体结构的转变还没完成.中等尺寸硅团簇的填充富勒烯结构可以被看作是从类分子向块体过渡的中间阶段.
In the past twenty years, the study of medium-sized silicon clusters has been very active.In order to elucidate the growth behavior of low-energy clusters from medium to large size, we studied the structure of SiN clusters in 21≤N≤50 and N = 60 And relative stability of Si21-Si29, the lowest energy structure of Si21-Si29 except for Si27 is long and thin, and for N≥30, SiN clusters tend to form filled fullerene structure.With the increase of cluster size (N ≥41), the tetrahedral structure begins to appear in the initial stage of the diamond lattice structure formation.When the cluster size reaches N = 60, it has deviated from the cluster-like molecular behavior, but to the bulk structure The transformation has not yet been completed. The filling of the fullerene structure with medium-sized silicon clusters can be considered as an intermediate stage of transition from a class of molecules to a bulk.