A Density Functional Study on the Structures and Energies of CnP44(n=1～7) Clusters

Acta Chimica Sinica ›› 2004, Vol. 62 ›› Issue (18): 1669-1677. Next Articles

C_nP₄⁴(n=1～7)团簇结构与能量的密度泛函研究

陈明旦, 党丽, 梁晖, 刘明宏, 张乾二

固体表面物理化学国家重点实验室, 厦门大学化学系, 理论化学研究中心, 厦门, 361005

投稿日期:2004-04-19 修回日期:2004-05-18 发布日期:2014-02-17
通讯作者: 陈明旦,E-mail:mdchen@xmu.edu.cn E-mail:mdchen@xmu.edu.cn
基金资助:
国家自然科学基金、福建省科技计划重大基金(No.2002F010)资助项目.

A Density Functional Study on the Structures and Energies of C_nP₄⁴(n=1～7) Clusters

CHEN Ming-Dan, DANG Li, LIANG Hui, LIU Ming-Hong, ZHANG Qian-Er

State Key Laboratory for Physics Chemistry of Solid Surfaces, Department of Chemistry, Center for Theoretical Chemistry, Xiamen University, Xiamen 361005

Received:2004-04-19 Revised:2004-05-18 Published:2014-02-17

Abstract

Using molecular graphics software, numerous models of C_nP₄- (n=1～7) have been designed. Geometry optimization and calculation on vibrational frequency were carried out by means of the B3LYP density functional method. After comparing the total energies of the isomers, it was found that the ground state structures of CP₄- and C₂P₄- are planar ring ones. The most stable structures of C_nP₄- (n=3, 5, 7) are straight carbon chains connected a P₃C ring at one end and a phosphorus atom at the other. The ground state structures of C_nP₄- (n=4, 6) are not planar with straight carbon chains with a P₃ ring connected at one end and a phosphorus atom at the other. Other than a number of individual isomers, the structures with carbon and phosphorus atoms connected alternately are less and unstable. Most of the stable models are with C₂, C₃ and C₄ units in the form of ring or chain connected to different phosphorus units.

Key words: C/P binary cluster, B3L YP, density functional study

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CHEN Ming-Dan, DANG Li, LIANG Hui, LIU Ming-Hong, ZHANG Qian-Er. A Density Functional Study on the Structures and Energies of C_nP₄⁴(n=1～7) Clusters[J]. Acta Chimica Sinica, 2004, 62(18): 1669-1677.

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C_nP₄⁴(n=1～7)团簇结构与能量的密度泛函研究

A Density Functional Study on the Structures and Energies of C_nP₄⁴(n=1～7) Clusters

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CnP44(n=1～7)团簇结构与能量的密度泛函研究