Si6X(X=Cu,Ag,和Au)团簇多激子产生的从头算研究

doi:10.19596/j.cnki.1001-246x.7751

计算物理 ›› 2018, Vol. 35 ›› Issue (3): 357-364.DOI: 10.19596/j.cnki.1001-246x.7751

Si₆X(X=Cu,Ag,和Au)团簇多激子产生的从头算研究

高峰, 杨传路, 王美山, 马晓光, 刘文旺

鲁东大学物理与光电工程学院, 烟台 264025

收稿日期:2017-08-31 修回日期:2017-09-01 出版日期:2018-05-25 发布日期:2018-05-25
通讯作者: 杨传路,E-mail:ycl@ldu.edu.cn
作者简介:高峰(1991-),男,山东烟台,硕士研究生,从事纳米体系光学性质模拟研究,Email:gaofeng2015@yeah.net
基金资助:
Project supported by the National Natural Science Foundation of China (11574125,11374132) and the Taishan project of Shandong Province(ts201511055)

Theoretical Study on Multiple Exciton Generation of Si₆X(X=Cu,Ag and Au) Clusters

GAO Feng, YANG Chuanlu, WANG Meishan, MA Xiaoguang, LIU Wenwang

School of Physics and Optoelectronics Engineering, Ludong University, Yantai 264025, China

Received:2017-08-31 Revised:2017-09-01 Online:2018-05-25 Published:2018-05-25
Supported by:
Project supported by the National Natural Science Foundation of China (11574125,11374132) and the Taishan project of Shandong Province(ts201511055)

摘要/Abstract

摘要： 利用对称性组态相互作用理论（SAC-CI）和LANL2DZ基组研究Si₆X（X=Cu、Ag和Au）团簇的多激子产生（MEG）.在团簇的MEG计算之前，基于密度泛函理论和全电子基组DZP-DKH，对团簇的几何结构进行优化并且经过频率分析确认团簇的能量稳定性.结果表明：多激子的主导成分是双激子，这些团簇的MEG都出现在可见光范围内，团簇的MEG强的部分在紫外线范围内，为利用MEG制备光俘获材料提供信息.

关键词: 多激子产生, 组态相互作用, 团簇, 太阳光

Abstract: Multiple exciton generation (MEG) of Si₆X(X=Cu, Ag and Au) clusters is investigated by using symmetry adapted cluster theory with configuration interaction and pseudo potential LANL2DZ basis set. Before MEG calculations, geometrical structures of clusters are optimized and their energy stabilities are confirmed by frequency analysis based on density functional theory method and all-electron double zeta valence quality plus polarization functions primary basis sets DZP-DKH. It indicates that double exciton is found dominating component and MEG of clusters appear in visible range although the strong part is in ultraviolet light range, which provides information for potential materials utilizing MEG to harvest energy of solar light.

Key words: multiple exciton generation, configuation interaction, cluster, solar light

中图分类号:

O488

高峰, 杨传路, 王美山, 马晓光, 刘文旺. Si₆X(X=Cu,Ag,和Au)团簇多激子产生的从头算研究[J]. 计算物理, 2018, 35(3): 357-364.

GAO Feng, YANG Chuanlu, WANG Meishan, MA Xiaoguang, LIU Wenwang. Theoretical Study on Multiple Exciton Generation of Si₆X(X=Cu,Ag and Au) Clusters[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2018, 35(3): 357-364.

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Si₆X(X=Cu,Ag,和Au)团簇多激子产生的从头算研究

Theoretical Study on Multiple Exciton Generation of Si₆X(X=Cu,Ag and Au) Clusters

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