Local density functional studies of electronic structure of Be 135

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

Research output: Contribution to journalArticle

5 Citations (Scopus)

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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Binding energy
Electronic structure
binding energy
electronic structure
Ionization potential
ionization potentials
Beryllium
Local density approximation
molecular clusters
Crystal symmetry
beryllium
Charge density
Ground state
Atoms
ground state
symmetry
approximation
atoms
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Local density functional studies of electronic structure of Be 135 . / Tang, Shaoping; Freeman, Arthur J; Ross, R. B.; Kern, C. W.

In: Journal of Chemical Physics, Vol. 103, No. 7, 1995, p. 2555-2560.

Research output: Contribution to journalArticle

Tang, S, Freeman, AJ, Ross, RB & Kern, CW 1995, 'Local density functional studies of electronic structure of Be 135 ', Journal of Chemical Physics, vol. 103, no. 7, pp. 2555-2560.
Tang, Shaoping ; Freeman, Arthur J ; Ross, R. B. ; Kern, C. W. / Local density functional studies of electronic structure of Be 135 In: Journal of Chemical Physics. 1995 ; Vol. 103, No. 7. pp. 2555-2560.
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