The Electronic Properties of the Silver Clusters in Gas Phase and Water

Abstract

Abstract:En this article are presented the theorics work for clarify the structure of all silver cluster in gas phase and water and are compareted the results with experimental data for see which levels of theory describe better the propriety of the silver cluster. Are calculated different value of the bond, ionization potentials and frequencies, electron affinities and binding energy method employed ab initio and relativystic bases. Are optimization with the following levels of theorie: HF/LANL1MB, HF/LANL2MB, HF/LANL2DZ, B3LYP/LANL1MB, B3LYP/LANL2MB, B3LYP/LANL2DZ, MP2/LANL2DZ, DFT/PBE/SDD and DFT/PBE/3-21G**.

Molecular Adsorption of H2 on Small Neutral Silver–Copper Bimetallic Nanoparticles: A Search for Novel Hydrogen Storage Materials

“…In addition to these minimum energy structures, we examined the other higher energy structures (low-lying isomers) of Cu m Ag n clusters for m + n = 3–8, and the structures of those isomers with energies relative to the lowest energy geometry are given in Figure S2a–f in the Supporting Information. A detailed comparison of low-lying energy structures is beyond the scope of this article and interested readers can find a detailed comparison in the literature. ,− …”