Local density functional studies of electronic structure of Be 135

Shaoping Tang, Arthur J Freeman, R. B. Ross, C. W. Kern

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Abstract

Results of extensive studies of metallic beryllium modeled with 135 atoms are reported using a first-principles total energy molecular cluster approach based on the local density approximation. Binding energy, ionization potential, charge density, Mulliken populations, density of states and atomic forces are calculated. The results show that the ground state of Be135 is of a″ symmetry. The binding energy is 77.5 kcal/mol which is very close to the binding energy of bulk Be (75.3 kcal/mol). Comparison with earlier results from Hartree-Fock calculations shows significant differences in the calculated binding energy, ionization potential, and Mulliken populations.

Original languageEnglish
Pages (from-to)2555-2560
Number of pages6
JournalJournal of Chemical Physics
Volume103
Issue number7
Publication statusPublished - 1995

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ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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