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

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

2005-09-16

arxiv.org/abs/physics/0509141v1

Phys. Rev. A 72, 045201 (2005)

Physics

Atomic and Molecular Clusters

4 pages, 2 figures. Accepted in Physical Review A as a brief report

Scientific paper

10.1103/PhysRevA.72.045201

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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