Abstract
AbstractThe geometrical structures and ionization potentials of silver clusters are studied by a modified Hückel theory including the variable Coulomb integral resulting from different coordinate environments. The stable atomic configurations of the Agn clusters are obtained by comparing the energy of different structural isomers. The clusters with magic number atoms are found to adopt the near spherical host‐like structure with higher symmetry, corresponding to the complete electronic shell. Based on those favorable structures the size dependent ionization potentials of Agn are calculated up to 68 atoms by using this new developed modified Hückel theory. The theoretical values are in quite agreement with the experimental results as well as ab initio configuration interaction (CI) calculations. A transition from “electronic order” to “atomic order” around n = 40 is proposed.
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