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材料导报  2019, Vol. 33 Issue (10): 1646-1651    https://doi.org/10.11896/cldb.18050130
  无机金属及其复合材料 |
BxSy、BxSey (x=1、2, y=1—6)团簇结构的计算模拟研究
吴苗苗, 李洺阳, 李鸿鹏, 张翔, 魏雪虎, 杨志宾, 马向东
中国矿业大学(北京)材料科学与工程系,北京 100083
A Computational Simulation Study of BxSy,BxSey(x=1,2, y=1—6) Cluster Structures
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
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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。BO2团簇分子属于超卤素,本文基于BO2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BxSy、BxSey(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,BS2、B2S5、B2Se4、B2Se5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。
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WU Miaomiao
LI Mingyang
LI Hongpeng
ZHANG Xiang
WEI Xuehu
YANG Zhibin
MA Xiangdong
关键词:  超卤素  团簇结构  电荷分布  密度泛函理论    
Abstract: 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 BS2,B2S5,B2Se4,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.
Key words:  superhalogen    cluster structures    charge distribution    density functional theory
                    发布日期:  2019-05-16
ZTFLH:  O561  
基金资助: 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)
通讯作者:  miaomwu@cumtb.edu.cn   
作者简介:  吴苗苗,中国矿业大学(北京),讲师。2012年毕业于北京大学工学院,材料学博士学位,同年加入中国矿业大学(北京)材料系工作至今。在国内外重要期刊发表文章20多篇,主要从事纳米材料研究工作,研究重点包括零维纳米团簇、团簇组装材料以及二维纳米材料的结构与性能,及其在能源存储方面的应用研究。
引用本文:    
吴苗苗李洺阳, 李鸿鹏, 张翔, 魏雪虎, 杨志宾, 马向东. BxSy、BxSey (x=1、2, y=1—6)团簇结构的计算模拟研究[J]. 材料导报, 2019, 33(10): 1646-1651.
WU Miaomiao, LI Mingyang, LI Hongpeng, ZHANG Xiang, WEI Xuehu, YANG Zhibin, MA Xiangdong. A Computational Simulation Study of BxSy,BxSey(x=1,2, y=1—6) Cluster Structures. Materials Reports, 2019, 33(10): 1646-1651.
链接本文:  
http://www.mater-rep.com/CN/10.11896/cldb.18050130  或          http://www.mater-rep.com/CN/Y2019/V33/I10/1646
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