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Ab-initio design of light absorption through silver atomic clusters decoration of TiO2

A first-principle study of the stability and optical response of subnanometer silver clusters Agnn (n ≤5) on a TiO2(110) surface is presented. First, the adequacy of the vdW-corrected DFT-D3 approach is assessed using the domain-based pair natural orbital correlation approach DLPNO-CCSD(T) along with the Sym

Autoren:   María Pilar de Lara-Castells; Carlos Cabrillo; David A. Micha; Alexander Mitrushchenkov; Tijo Vazhappilly
Journal:   Physical Chemistry Chemical Physics
DOI:   10.1039/C8CP02853B
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