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本文对Ⅲ-Ⅴ族多面体团簇的几何结构与稳定性规律之间的关系进行了总结,内容包括富勒烯Cn团簇、CnXn(X=H,F)团簇、BnNn团簇、(HBNH)n团簇、Nn团簇及羰基硼(BCO)n团簇。对于富勒烯,最成熟的稳定性判据为独立五元环规则和五元环共边计数规则,它们都强调Cn团簇由五元环与六元环形成,且五元环应最大程度分离。但氢化或氟化后的CnXn(X=H,F)团簇有不同的稳定性规律,它们的稳定结构为五元环聚集的管状结构。BnNn团簇主要由四元环、六元环这样的偶数元环形成,避免了BB或NN键的出现。其最稳定结构中,四元环呈最大分离。最稳定的(HBNH)n团簇为四元环聚集的针状结构。N原子与CH单元为等电子体,但最稳定的Nn团簇由三元环、五元环与六元环形成,呈管状结构。BCO单元与CH也具有等瓣相似性,但最稳定的(BCO)n结构由三元环和六元环形成。对部分氢化或氟化富勒烯稳定性规律的探索,是Ⅲ-Ⅴ族团簇稳定性研究的下一个难点。
This paper summarizes the relationship between the geometrical structure and the stability of Group Ⅲ-Ⅴ polyhedral clusters, including Cn clusters of fullerenes, CnXn (X = H, F) clusters, BnNn clusters, (HBNH ) n clusters, Nn clusters and boron carbonyl (BCO) n clusters. For fullerenes, the most well-established stability criterion is the independent five-membered ring rule and the five-membered ring common-edge counting rule, all of which emphasize that the Cn cluster is formed by a five-membered ring and a six-membered ring, and the five-membered ring should maximize Separated. However, the hydrogenated or fluorinated CnXn (X = H, F) clusters have different stability rules. Their stable structures are five-membered ring aggregated tubular structures. BnNn clusters mainly by the four-membered ring, six-membered ring formed by even-numbered ring, to avoid the emergence of BB or NN bond. In its most stable structure, the quaternary ring is the largest separation. The most stable (HBNH) n clusters are quaternary ring-aggregated acicular structures. The N atom and the CH unit are isoelectrons, but the most stable Nn cluster is formed by a three-membered ring, a five-membered ring and a six-membered ring, and has a tubular structure. BCO units also have iso-valve similarity with CH, but the most stable (BCO) n structures are formed by ternary and six-membered rings. The exploration of the regularity of the stability of partially hydrogenated or fluorinated fullerenes is the next difficult point in the study of the stability of Ⅲ-Ⅴ cluster.