Molecular orbital description of silver clusters: Electronic structure

Electronic properties derived from calculations of Ag clusters up to 39 atoms in size are compared with bulk properties calculated within the same theoretical framework. Density of states profiles (DOS) determined by extended Huckel theory show a broadening with increasing atoms in this range of sizes. The bulk periodic DOS compare favorably with other calculations. Oscillations in electron affinity, binding energy, and ionization potential for open and closed shells of electrons are observed for Ag clusters using the CNDO method.

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