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Electron Binding Energies of Anionic Magnesium Clusters and the Nonmetal-to-Metal Transition

2002; American Physical Society; Volume: 89; Issue: 21 Linguagem: Inglês

10.1103/physrevlett.89.213402

1092-0145

Paulo H. Acioli, Julius Jellinek,

Inorganic Chemistry and Materials

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.