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Density functional theory study on the structures and properties of (Ca3N2)n(n=1—4) clusters

Kang Long Luo Yong-Chun Zhang Cai-Rong Yuan Li-Hua Li Yan-Long Chen Yu-Hong

Density functional theory study on the structures and properties of (Ca3N2)n(n=1—4) clusters

Kang Long, Luo Yong-Chun, Zhang Cai-Rong, Yuan Li-Hua, Li Yan-Long, Chen Yu-Hong
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  • Received Date:  12 January 2008
  • Accepted Date:  03 February 2008
  • Published Online:  05 May 2008

Density functional theory study on the structures and properties of (Ca3N2)n(n=1—4) clusters

  • 1. (1)兰州理工大学,甘肃省有色金属新材料省部共建国家重点实验室,兰州 730050; (2)兰州理工大学物理系,兰州 730050; (3)兰州理工大学物理系,兰州 730050;兰州理工大学,甘肃省有色金属新材料省部共建国家重点实验室,兰州 730050

Abstract: Possible geometrical structures and relative stabilities of (Ca3N2)n(n=1—4) clusters are studied by using the hybrid density functional theory (B3LYP) with 6-31G* basis sets. For the most stable isomers of (Ca3N2)n(n=1—4) clusters,the electronic structures,vibrational properties,bond properties,relative stabilities are analyzed. The following tendencies are revealed by the calculated results: the coordination number of N are usually 3—5. The bond lengths are about 0.231—0.251nm for Ca—N and 0.295—0.358nm for Ca—Ca. The population analysis suggests the average natural charges of N atoms are about -1.553e—-2.241e and those of Ca atoms about 1.035e—1.445e,the bonds between Ca and N are strongly ionic. The dynamic stability of Ca3N2 and (Ca3N2)3 clusters are higher than that of other clusters.

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