化学学报 ›› 2004, Vol. 62 ›› Issue (2): 105-111.    下一篇

研究论文

C24团簇结构与稳定性的理论研究

武海顺, 贾建峰, 许小红   

  1. 山西师范大学化学与材料科学学院, 临汾, 041004
  • 修回日期:2003-09-16 发布日期:2014-01-26
  • 通讯作者: 武海顺,E-mail:wuhs@dns.sxtu.edu.cn E-mail:wuhs@dns.sxtu.edu.cn
  • 基金资助:
    教育部骨干教师基金及山西省自然科学基金(No.20011015)资助项目.

Theoretical Study on Structure and Stability of C24 Clusters

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

  1. School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004
  • Revised:2003-09-16 Published:2014-01-26

采用量子化学HF, B3LYP和MP2方法,选用6-31G*, 6-311G*, cc-pVDZ和cc-pVTZ基组,对C24团簇的6种异构体进行了优化,并对它们的几何构型、振动频率、核独立化学位移(NICS)和稳定性进行了讨论,比较C24团簇各种异构体的稳定性.研究表明:在6-311G*和cc-pVDZ水平上,B3LYP方法给出的稳定性大小顺序分别为c>f>b>e>a>d和c>b>f>a>e>d, MP2方法给出的稳定性大小顺序为b>c>a>e>f>d.

关键词: C24团簇, 结构, 稳定性, 振动频率, 核独立化学位移

Six isomers of C24 clusters was studied by Hartree-Fock (HF), B3LYP of density functional theory (DFT) and second order perturbation theory MP2 method with basis set of 6 31G*, 6-311G*, cc-pVDZ and cc pVTZ. The geometries, vibrational frequencies, nucleus independent chemical shifts (NICS) and stabilities of the isomers were discussed. The stabilities of C24 isomers were compared. The results indicate that the order of stabilitiy for C24 isomers derived by B3LYP method at 6-311G* and cc-pVDZ level is cfbead and cbfaed, respectively, and that derived by MP2 method at 6-311G* and cc-pVDZ leve is b>c>a>e>f>d.

Key words: C24 cluster, structure, stability, harmonic frequency, nucleus independent chemical shift