Surendra B. Anantharaman, Joachim Kohlbrecher, et al.
MRS Fall Meeting 2020
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.
Surendra B. Anantharaman, Joachim Kohlbrecher, et al.
MRS Fall Meeting 2020
K.A. Chao
Physical Review B
J.K. Gimzewski, T.A. Jung, et al.
Surface Science
Frank Stem
C R C Critical Reviews in Solid State Sciences