Theoretical study of structural and optical properties of small silver and gold clusters at defect centers of MgO
作者： Christian Bürgel , Roland Mitrić , Vlasta Bonačić-Koutecký
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摘要: In this contribution we present the structural and optical properties of small noble-metal clusters at FS-center defect MgO (100) support. We focus on comparing absorption emission supported silver gold clusters. It will be shown that leading features in low energy regime are similar for same size, spite direct involvement d electrons from Au atoms due to strong relativistic effects. Molecular dynamics (MD) simulations excited electronic states allow us unravel relaxation mechanism propose smallest defect, Ag2,4@F5c Au2,4@F5c, as good candidates emissive centers. contrast, larger Ag8@F5c Au8@F5c unlikely fluoresce.
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