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化学学报
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化学学报 ›› 2004, Vol. 62 ›› Issue (1): 28-33. 上一篇    下一篇

研究论文

B24N24团簇的结构与稳定性

武海顺, 许小红, 贾建峰   

  1. 山西师范大学化学与材料科学学院, 临汾, 041004
  • 投稿日期:2003-05-29 修回日期:2003-09-02 发布日期:2014-01-26
  • 通讯作者: 武海顺 E-mail::E-mail:wuhs@dns.sxtu.edu.cn
  • 基金资助:
    山西省自然科学基金(20011015)和教育部骨干教师资助计划项目.

Structures and Stabilities of B24N24 Cage Clusters

WU Hai-Shun, XU Xiao-Hong, JIA Jian-Feng   

  1. School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004
  • Received:2003-05-29 Revised:2003-09-02 Published:2014-01-26

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采用密度泛函理论,在B3LYP/6-31G*水平下,对B24N24笼状团簇的12种异构体进行了优化,并对它们的几何构型、化学键性质、振动光谱和稳定性进行了探讨.研究表明:具有S8对称的含有2个八元环、8个四元环和16个六元环的结构h是B24N24笼状团簇最稳定的异构体,只存在B-N键,而无N-N和B-B键.含有五元环结构的稳定性最低.B-B和N-N键对的数目越多,结构的稳定性越低.12种异构体的稳定性顺序为h＞a＞b＞I＞g＞l＞c＞k＞j＞d＞e＞f.

关键词: B24N24团簇, 密度泛函理论, 结构和稳定性, 氮化硼

Twelve isomers of B24N24 fullerene-like cage clusters were studied with density functional theory (DFT) B3LYP/6-31G* method. The geometries, harmonic frequencies, character of chemical bond and relative energies were discussed. The result indicates that the S8 symmetry isomer of B24N24 cluster h, which contains 8 four-, 16 six- and 2 eight-membered rings, without direct B-B and N-N bondings, turned out to be the ground state. It is noted that by increasing the B-B and N-N bond pairs and the number of five-membered ring content, the stability of the B24N24 cage is decreased. The order of stabilities for the twelve isomers is h>a>b>i>g>l>c>k>j>d>e>f.

Key words: B24N24 cluster, DFT, structure and stability, boron nitride