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Density functional study of bare gold clusters: the ten-vertex neutral system

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Abstract

Four novel Au10 structures have been located by means of density functional methods and their geometry and electronic structure are discussed. Furthermore, the behavior of less extensive basis sets in conjunction with the B3PW91 functional is compared to a highly accurate and more extensive energy-consistent scalar-relativistic pseudopotential and basis set for neutral ten-vertex gold clusters. The values obtained for several structural parameters for known and novel optimized Au10 systems are discussed.

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Acknowledgments

This work was supported by Consiliul Naţional al Cercetării Ştiinţifice din Învăţământul Superior - Unitatea Executivă pentru Finanţarea Învăţământului Superior, a Cercetării, Dezvoltării şi Inovării (CNCSIS-UEFISCDI), project PNII–ID_PCCE_129/2008 and the U. S. National Science Foundation (Grant CHE-1057466).

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Chemistry and Chemical Engineering, Babeş-Bolyai University, M. Kogălniceanu 1, RO-400084, Cluj-Napoca, Romania

    Menyhárt B. Sárosi & Petronela M. Petrar

  2. Department of Chemistry, University of Georgia, Athens, Georgia, 30602

    R. Bruce King

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  1. Menyhárt B. Sárosi
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  2. Petronela M. Petrar
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  3. R. Bruce King
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Correspondence to R. Bruce King.

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Sárosi, M.B., Petrar, P.M. & King, R.B. Density functional study of bare gold clusters: the ten-vertex neutral system. J Mol Model 19, 4585–4590 (2013). https://doi.org/10.1007/s00894-013-1967-9

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  • DOI: https://doi.org/10.1007/s00894-013-1967-9

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