Oliver Schilter, Alain Vaucher, et al.
Digital Discovery
We have determined that K chemisorbed on a Cu(100) surface is highly ionic K+ for a low coverage of K. Our results are based on Hartree-Fock SCF cluster calculations. Various properties have been analyzed to establish the ionic character of the CuK bond. These include: (1) the dipole moment curve as a function of the CuK distance; (2) constrained variations of the SCF orbitals to separate polarization effects from charge transfer: and (3) charge density difference plots. A cost/benefit analysis is applied to show that the ionic bond is energetically favorable. © 1992.
Oliver Schilter, Alain Vaucher, et al.
Digital Discovery
I.K. Pour, D.J. Krajnovich, et al.
SPIE Optical Materials for High Average Power Lasers 1992
Sang-Min Park, Mark P. Stoykovich, et al.
Advanced Materials
J.A. Barker, D. Henderson, et al.
Molecular Physics