Electron binding energies of anionic magnesium clusters and the nonmetal-to-metal transition.
The binding energies of the two most external electrons in Mg- n, n=2-22, clusters are computed using the gradient-corrected density functional theory and a new scheme for converting the Kohn-Sham eigenenergies into electron removal energies. The computations are performed for the anionic clusters considered in the most stable configurations of both Mg- n and Mg n. The results are compared with photoelectron spectroscopy data [O. C. Thomas, following Letter, Phys. Rev. Lett. 89, 213403 (2002)]], and their implications for the finite-size analog of the nonmetal-to-metal transition are analyzed.
Acioli
Paulo H
PH
Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439, USA.
Jellinek
Julius
J