Paul S. Bagus, Henry F. Schaefer III
The Journal of Chemical Physics
A cluster-model study of Cl and F chemisorbed at a fourfold site of Cu(100) shows that the halogen ionicity is essential -1. The interaction and bonding arise, almost entirely, from the Coulomb attraction between the charged halogen and metal and from the polarization of the electrons associated with these units; covalent bonding makes a very small contribution. The polarization dramatically reduces the dipole moment from that given by the unpolarized ionic units. Thus, changes in the work function are not a measure of the adsorbate ionicity. © 1986 The American Physical Society.
Paul S. Bagus, Henry F. Schaefer III
The Journal of Chemical Physics
Gianfranco Pacchioni, Paul S. Bagus
Inorganic Chemistry
Paul S. Bagus, Gianfranco Pacchioni
Physical Review Letters
Charles W. Bauschlicher Jr., Paul S. Bagus, et al.
Chemical Physics Letters