Premium
Spectroscopic Parameters of the Heteronuclear Diatomic Molecules of Ni, Pd, Pt, Cu, Ag and Au
Author(s) -
Finley C. W.,
Ferrante John
Publication year - 1996
Publication title -
surface and interface analysis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.52
H-Index - 90
eISSN - 1096-9918
pISSN - 0142-2421
DOI - 10.1002/(sici)1096-9918(199602)24:2<133::aid-sia93>3.0.co;2-0
Subject(s) - heteronuclear molecule , homonuclear molecule , diatomic molecule , anharmonicity , morse potential , chemistry , binding energy , potential energy , molecule , atomic physics , atom (system on chip) , computational chemistry , molecular physics , condensed matter physics , physics , organic chemistry , computer science , embedded system
The Embedded Atom Method (EAM) is used to calculate the binding energy curves for heteronuclear diatomic molecules of Ni, Pd, Pt, Cu, Ag and Au. The EAM potentials for the homonuclear metals are modified using two‐body potentials for the AB alloys developed by R. A. Johnson. The binding energy curves are fit to the Morse potential and the spectroscopic parameters are determined. For the diatomic alloys for which there are experimental data, EAM gives good agreement in binding energy and the equilibrium harmonic frequency and good agreement for the anharmonicity constant.