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Theoretical study of structural and optical properties of small silver and gold clusters at defect centers of MgO
Author(s) -
Bürgel Christian,
Mitrić Roland,
BonačićKoutecký Vlasta
Publication year - 2010
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200945503
Subject(s) - relaxation (psychology) , excited state , noble metal , metal , materials science , absorption (acoustics) , electron , chemical physics , absorption spectroscopy , crystallography , atomic physics , chemistry , physics , optics , psychology , social psychology , quantum mechanics , metallurgy , composite material
In this contribution we present the structural and optical properties of small noble‐metal clusters at the F S ‐center defect of the MgO (100) support. We focus on comparing absorption and emission properties of supported silver and gold clusters. It will be shown that the leading absorption features in the low energy regime are similar for supported silver and gold clusters of the same size, in spite of the direct involvement of d electrons from Au atoms due to strong relativistic effects. Molecular dynamics (MD) simulations in the excited electronic states allow us to unravel relaxation mechanism and to propose the smallest noble‐metal clusters at the F S ‐center defect, Ag 2,4 @F 5 c and Au 2,4 @F 5 c , as good candidates for emissive centers. In contrast, larger supported Ag 8 @F 5 c and Au 8 @F 5 c clusters are unlikely to fluoresce.