Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 115, Issue 42, Pages 20380-20387Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp203545t
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Funding
- U.S. Department of Energy [DE-FG02-05ER15657]
- Department of Homeland Security
- Department of Science and Technology
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We report a joint experimental and theoretical study of two luminescent molecular quantum clusters of silver, Ag-7(H(2)MSA)(7) and Ag-8(H(2)MSA)(8) (H(2)MSA is the dicarboxylic acid of mercaptosuccinic acid in thiolate form). Global optimizations and property calculations are performed in the framework of density-functional theory (DFT-PBE) to search for the leading candidates with the lowest energy. The simulated excitation spectra of these two clusters are in good agreement with the corresponding experimental spectra. The presence of -RS-Ag-RS- as a stable motif has been confirmed in all of the lowest energy structures.
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