Local density functional studies of electronic structure of Be 135

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

Local density functional studies of electronic structure of Be ₁₃₅

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

Northwestern University

Research output: Contribution to journal › Article

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 language	English
Pages (from-to)	2555-2560
Number of pages	6
Journal	Journal of Chemical Physics
Volume	103
Issue number	7
Publication status	Published - 1995

Fingerprint

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

Tang, S., Freeman, A. J., Ross, R. B., & Kern, C. W. (1995). Local density functional studies of electronic structure of Be ₁₃₅ Journal of Chemical Physics, 103(7), 2555-2560.

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 journal › Article

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 S, Freeman AJ, Ross RB, Kern CW. Local density functional studies of electronic structure of Be ₁₃₅ Journal of Chemical Physics. 1995;103(7):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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