Determination of the lowest energy structure of Ag$_8$ from first-principles calculations

M. Pereiro; D. Baldomir

doi:10.1103/physreva.72.045201

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Determination of the lowest energy structure of Ag$_8$ from first-principles calculations

M. Pereiro·D. Baldomir

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Abstract

The ground-state electronic and structural properties, and the electronic excitations of the lowest energy isomers of the Ag$_8$ 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 D$_{2d}$ dodecahedron isomer is the structural minimum of Ag$_8$ cluster. Indeed, it is borne out by the experimental findings.

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M. Pereiro, D. Baldomir. 2005-09-16. Determination of the lowest energy structure of Ag$_8$ from first-principles calculations. https://doi.org/10.1103/physreva.72.045201

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