Si6X（X=Cu,Ag,和Au）团簇多激子产生的从头算研究（英文）  

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

作　　者：高峰 杨传路 王美山 马晓光 刘文旺 GAO Feng;YANG Chuanlu;WANG Meishan;MA Xiaoguang;LIU Wenwang(School of Physics and Optoelectronics Engineering, Ludong University, Yantai 264025, Chin)

机构地区：[1]鲁东大学物理与光电工程学院

出　　处：《计算物理》2018年第3期357-364,共8页Chinese Journal of Computational Physics

基　　金：Project supported by the National Natural Science Foundation of China(11574125,11374132);the Taishan project of Shandong Province(ts201511055)

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.Multiple exciton generation（ MEG） of Si6 X（ X = Cu,Ag and Au） clusters is investigated by using symmetry adapted cluster theory with configuration interaction and pseudo potential LANL2 DZ 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.

关 键 词：多激子产生 组态相互作用 团簇 太阳光 

分 类 号：O488[理学—固体物理]