Theoretical Study on Structure and Stability of C24 Clusters

Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (2): 105-111. Next Articles

C₂₄团簇结构与稳定性的理论研究

武海顺, 贾建峰, 许小红

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

School of Chemistry and Material Science, Shanxi Normal University, Linfen 041004

Revised:2003-09-16 Published:2014-01-26

Abstract

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

Cite this article

WU Hai-Shun, JIA Jian-Feng, XU Xiao-Hong. Theoretical Study on Structure and Stability of C₂₄ Clusters[J]. Acta Chimica Sinica, 2004, 62(2): 105-111.

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C₂₄团簇结构与稳定性的理论研究

Theoretical Study on Structure and Stability of C₂₄ Clusters

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C24团簇结构与稳定性的理论研究