Binding energy and electronic structure of small copper particles

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

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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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ASJC Scopus subject areas

  • Condensed Matter Physics

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