摘要
超卤素团簇具有比卤族元素更高的电子亲和能(EA)、强氧化性及反应活性,被广泛应用于材料改性及新材料的合成等众多领域。BO_2团簇分子属于超卤素,本文基于BO_2团簇分子,根据密度泛函理论,采用B3LYP/6-311+g(3df)理论计算方法,研究了B_xS_y、B_xSe_y(x=1、2,y=1—6)团簇的几何结构、电荷分布、前线轨道分布、磁学特性及超卤素特性。研究结果表明,BS_2、B_2S_5、B_2Se_4、B_2Se_5的电子亲和能均大于卤素原子(Cl)的电子亲和能3.6 eV,这些团簇结构属于新型的超卤素团簇,为实验上超卤素的合成提供了理论依据。
Superhalogen clusters exhibit higher electron affinity(EA)than halogen element,and strong oxidation and reactive activity,which are widely used in material modification and synthesis of new materials.Previous research works have recognized BO2 cluster as a superhalogen cluster.Based on the structure of BO2 cluster,theoretical calculation method of B3LYP/6-311+g(3df)according to the density functional theory was employed to study the geometrical structure,charge distribution,frontier orbital distribution,magnetic properties and superhalogen properties of the newly designed cluster molecules,BxSy,BxSey(x=1,2,y=1-6).It could be found from the results that the BS 2,B 2S 5,B 2Se 4,B2Se5 all showed the electron affinity higher than 3.6 eV(Cl),which illustrated that these cluster structures belonged to novel superhalogen clusters.These research findings are expected to provide theoretical basis for the synthesis of superhalogen cluster experimentally.
作者
吴苗苗
李洺阳
李鸿鹏
张翔
魏雪虎
杨志宾
马向东
WU Miaomiao;LI Mingyang;LI Hongpeng;ZHANG Xiang;WEI Xuehu;YANG Zhibin;MA Xiangdong(Department of Materials Science and Engineering,China University of Mining and Technology (Beijing),Beijing 100083)
出处
《材料导报》
EI
CAS
CSCD
北大核心
2019年第10期1646-1651,共6页
Materials Reports
基金
国家重点研发计划(2017YFB0601904)
国家自然科学基金(11404395)
中央高校基本科研业务费专项资金项目(2013QJ01)~~
关键词
超卤素
团簇结构
电荷分布
密度泛函理论
superhalogen
cluster structures
charge distribution
density functional theory
