Determination of the lowest energy structure of Ag8 from first-principles calculations
Abstract
The ground-state electronic and structural properties, and the electronic excitations of the lowest energy isomers of the Ag8 cluster are calculated using density functional theory (DFT) and time-dependent DFT (TDDFT) in real time and real space scheme, respectively. The optical spectra provided by TDDFT predict that the D2d dodecahedron isomer is the structural minimum of Ag8 cluster. Indeed, it is borne out by the experimental findings.
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