Theoretical investigation of Ag_n@（ZnS）42（n=6-16） using first principles:Structural, electronic and optical properties
Theoretical investigation of Agn@（ZnS）42（n=6-16） using first principles:Structural, electronic and optical properties作者机构：Beijing Advanced Innovation Center for Materials Genome Engineering University of Science and Technology Beijing Department of Physics University of Science and Technology Beijing Corrosion and Protection Center Key Laboratory for Environmental Fracture (MOE) University of Science and Technology Beijing Department of Physics Tsinghua University
出 版 物：《Progress in Natural Science:Materials International》 (自然科学进展·国际材料(英文))
年 卷 期：2019年第29卷第5期
页 面：525-532页
核心收录：
学科分类：07[理学] 070205[理学-凝聚态物理] 08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0702[理学-物理学]
主 题：Core-shell structure DFT Optical properties Red shift phenomenon Electronic structure
摘 要：Ag@ZnS nanoparticles display enhanced photocatalytic efficiency and good photoelectric properties compared to their single-component counterparts in the process of forming a core-shell structure using an Ag cluster as the inner core of a ZnS outer *** this study,first-principles calculations were used to investigate the structural,electronic,and optical properties of Ag_n@（ZnS）42（n=6-16）core-shell *** calculated results show significant even-odd oscillations in the structural stability,that is,Ag@ZnS nanostructures with an even number of Ag_n core atoms are relatively more stable than those with an odd number of core *** secondorder differences in the total energies（Δ2E）and the core-shell interaction energy Ecsindicate that a Ag12@（ZnS）42nanostructure is the most stable configuration.A significant red shift was found in Ag_n@（ZnS）42nanoparticles in the absorption spectrum compared with a（ZnS）48nanostructure,which is likely attributed to the strong electron interactions between the Ag core and the ZnS shell.
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