Binding energy and electronic structure of small copper particles

B. Delley, D. E. Ellis, Arthur J Freeman, E. J. Baerends, D. Post

Research output: Contribution to journalArticle

359 Citations (Scopus)

Abstract

The equilibrium geometry, binding energy, and electronic structure of small metal particles are investigated using self-consistent one-electron local-density theory. Results for Cu2, Cu4, and fcc Cu13 and Cu79 clusters show an increasing equilibrium bond length with cluster size, and a stiffening of the a1 vibrational force constants. The calculated binding energies of 1.05 (Cu2), 1.26 (Cu4), 2.19 (Cu13), and 3.03 (Cu79) eV/atom compare well with the experimental values of 1.00 (Cu2) and 3.50 (bulk) eV/atom. For Cu2 the theoretical bond length and vibrational frequency are found to be in good agreement with experiment. Densities of states and core-level shifts are analyzed to display cluster-size effects. Charge-density maps are used to display the buildup of metallic bonding charge with increasing particle size.

Original languageEnglish
Pages (from-to)2132-2144
Number of pages13
JournalPhysical Review B
Volume27
Issue number4
DOIs
Publication statusPublished - 1983

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Bond length
Binding energy
Electronic structure
Copper
binding energy
electronic structure
copper
Atoms
Core levels
Vibrational spectra
Charge density
stiffening
Metals
Particle size
metal particles
atoms
Geometry
Electrons
Experiments
shift

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Binding energy and electronic structure of small copper particles. / Delley, B.; Ellis, D. E.; Freeman, Arthur J; Baerends, E. J.; Post, D.

In: Physical Review B, Vol. 27, No. 4, 1983, p. 2132-2144.

Research output: Contribution to journalArticle

Delley, B. ; Ellis, D. E. ; Freeman, Arthur J ; Baerends, E. J. ; Post, D. / Binding energy and electronic structure of small copper particles. In: Physical Review B. 1983 ; Vol. 27, No. 4. pp. 2132-2144.
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