BxSy、BxSey (x=1、2, y=1—6)团簇结构的计算模拟研究

doi:10.11896/cldb.18050130

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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, B_xS_y, B_xSe_y (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

Published: 16 May 2019

CLC number:

O561

Fund:This work was financially supported by the National Key Research and Development Program of China (2017YFB0601904), the National Natural Science Foundation of China (11404395), and the Fundamental Research Funds for the Central Universities (2013QJ01).

About author:: Miaomiao Wu received her Ph. D. degree in materials science and engineering from Peking University (PKU) in 2012. She is currently a lecturer of China University of Mining and Technology Beijing (CUMTB). She has published more than 20 journal papers. Her research interests focus on the nano-structured materials, including structure and properties of nano-clusters and cluster assembled materials (0D) and mono- and multi-layered materials (2D) with emphasis on energy storage.

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	吴苗苗李洺阳
	李鸿鹏
	张翔
	魏雪虎
	杨志宾
	马向东

Cite this article:

吴苗苗李洺阳,李鸿鹏,张翔, et al. A Computational Simulation Study of B_xS_y,B_xSe_y(x=1,2, y=1—6) Cluster Structures[J]. Materials Reports, 2019, 33(10): 1646-1651.

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http://www.mater-rep.com/EN/10.11896/cldb.18050130 OR http://www.mater-rep.com/EN/Y2019/V33/I10/1646

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