NO_3为配体的超卤素/飙卤素的理论研究  

Theoretical Study of Nitrate Superhalogens/Hyperhalogens

作　　者：赵兴华 刘维慧 李春[1] 元光[1] ZHAO Xinghua;LIU Weihui;LI Chun;YUAN Guang(School of Information Science and Engineering,Ocean University of China,Qingdao 266100;College of Electronic,Communication and Physics,Shandong University of Science and Technology,Qingdao 266590)

机构地区：[1]中国海洋大学信息科学与工程学院,青岛266100 [2]山东科技大学电子通信与物理学院,青岛266590

出　　处：《材料导报》2018年第20期3531-3534,3540,共5页Materials Reports

基　　金：国家自然科学基金(41476082)

摘　　要：以超卤素M(NO_3)_2^-(M=Li,Na)为基元,构建了超卤素团簇M_n(NO_3)_(n+1)^-(M=Li,Na;n=2,3)。采用密度泛函理论研究了这些团簇的结构、垂直电离能(VDE)、绝热电离能(ADE)等性质。M_2(NO_3)_3^-由超碱金属M_2(NO_3)^+与NO_3-结合形成,结果显示,用超碱金属取代碱金属作为团簇的中心,M_2(NO_3)_3的VDE不升反降。M_3(NO_3)_4^-由金属原子与超卤素M(NO_3)_2^-结合形成,碱金属是团簇中心。M_3(NO_3)_4^-的VDE大于基元,形成了飙卤素。而且通过最高占据轨道与最低非占据轨道间的能级差(HOMO-LUMO gap)的计算结果发现,随着碱金属原子数目的增加,团簇的化学稳定性越高。Nitrate superhalogens clusters M n(NO 3)n+1-(M=Li,Na;n=2,3)were built using superhalogens M(NO 3)2-as building blocks.The structural of the clusters,the vertical detachment energy(VDE),and the adiabatic detachment energy(ADE)were investigated by using the density functional theory.M 2(NO 3)3-was consist of two NO 3-and one superalkali M 2(NO 3)+,the results indicated that utilizing the superalkali metal to replace the alkali metal as the center of the clusters,the VDEs of M 2(NO 3)3 reduced.M 3(NO 3)4-was formed by one alkali metal atom and two superhalogen M(NO 3)2-,and the alkali metal atom was the center of M 3(NO 3)4-.The VDEs of M 3(NO 3)4-exceeded that of the blocks and formed hyperhalogens.Moreover,the calculated results of the HOMO-LUMO gap between the highest occupied orbit and the lowest unoccupied orbit showed that the stability of clusters enhance with the increase of the number for alkali metal atoms.

关 键 词：密度泛函理论 超卤素 飙卤素 垂直电离能 绝热电离能 

分 类 号：O641.3[理学—物理化学]