(Ca3N2)n(n=1-4)团簇结构与性质的密度泛函理论研究  

Density functional theory study on the structures and properties of(Ca_3N_2)_n(n=1—4) clusters

作　　者：陈玉红[1,2] 康龙[2] 张材荣[1] 罗永春[2] 元丽华[1] 李延龙[1] 

机构地区：[1]兰州理工大学物理系,兰州730050 [2]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

出　　处：《物理学报》2008年第10期6265-6270,共6页Acta Physica Sinica

基　　金：国家自然科学基金(批准号:10547007和10647006);甘肃省自然科学基金(批准号:3ZS062-B25-022);兰州理工大学优秀青年教师培养计划(批准号:Q200317)资助的课题~~

摘　　要：用密度泛函理论(DFT)的杂化密度泛函B3LYP方法在6-31G*基组水平上对(Ca3N2)n(n=1—4)团簇各种可能的构型进行几何结构优化,预测了各团簇的最稳定结构.并对最稳定结构的振动特性、成键特性、电荷特性和稳定性等进行了理论分析.结果表明,(Ca3N2)n(n=1—4)团簇最稳定构型中N原子为3—5配位,Ca—N键长为0.231—0.251 nm,Ca—Ca键长为0.295—0.358 nm;N原子的自然电荷在-1.553e—-2.241e之间,Ca原子的自然电荷在1.035e—1.445e之间,Ca和N原子间相互作用呈现较强的离子性,Ca3N2和(Ca3N2)3团簇有相对较高的动力学稳定性.Possible geometrical structures and relative stabilities of （ Ca3 N2 ） n （ n = 1-4） clusters are studied by using the hybrid density functional theory （B3LYP） with 6-31 G＊ basis sets. For the most stable isomers of （ Ca3 N2 ） 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. 231-0.251 nm for Ca-N and 0. 295-0. 358 nm 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 （Ca3 N2 ）3 clusters are higher than that of other clusters.

关 键 词：(Ca3N2)n(n=1—4)团簇 密度泛函理论 结构与性质 

分 类 号：O561[理学—原子与分子物理]