Structure and Stability of (XY)12 (X═B, Al; Y＝P) Clusters

Acta Chimica Sinica ›› 2005, Vol. 63 ›› Issue (1): 60-64. Previous Articles Next Articles

Original Articles

(XY)₁₂ (X═B, Al; Y═P)团簇的结构与稳定性

张竹霞，武海顺*

(山西师范大学材料化学研究所临汾 041004)

投稿日期:2004-03-18 修回日期:2004-09-16 发布日期:2010-12-10
通讯作者: 武海顺

Structure and Stability of (XY)₁₂ (X═B, Al; Y＝P) Clusters

ZHANG Zhu-Xia, WU Hai-Shun*

(Institute of Chemistry and Materials Science, Shanxi Normal University, Linfen 041004)

Received:2004-03-18 Revised:2004-09-16 Published:2010-12-10
Contact: WU Hai-Shun

Abstract

Using B3LYP/6-31G* to optimize (XY)₁₂ (X＝B, Al; Y＝P) clusters, the geometries with the lowest energy were achieved. The geometries, energy gap of HOMO-LUMO, the heats of formation, nucleus independent chemical shifts (NICS) and free energy were discussed at the same time. The calculations predict the existence of pentagon in cage besides rhombus and hexagon. The most stable structure is in T_h symmetry with six isolated four-membered rings.

Key words: (BP)₁₂ and (AlP)₁₂ cluster, structure and stability, NICS, free energy

Cite this article

ZHANG Zhu-Xia, WU Hai-Shun*. Structure and Stability of (XY)₁₂ (X═B, Al; Y＝P) Clusters[J]. Acta Chimica Sinica, 2005, 63(1): 60-64.

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(XY)₁₂ (X═B, Al; Y═P)团簇的结构与稳定性

Structure and Stability of (XY)₁₂ (X═B, Al; Y＝P) Clusters

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(XY)12 (X═B, Al; Y═P)团簇的结构与稳定性