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A modified Hückel calculation on the structures and ionization potentials of Ag clusters
Author(s) -
Zhao Jijun,
Chen Xiaoshuang,
Wang Guanghou
Publication year - 1995
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221880215
Subject(s) - ionization , coulomb , ionization energy , atomic physics , extended hückel method , symmetry (geometry) , electronic structure , hückel method , ab initio , chemistry , molecular physics , computational chemistry , physics , quantum mechanics , molecule , ion , molecular orbital , electron , geometry , mathematics
The 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 Ag n 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 Ag n 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.