Density functional study of bare gold clusters: the ten-vertex neutral system |
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| Authors: | Menyhárt B. Sárosi Petronela M. Petrar R. Bruce King |
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| Affiliation: | 1. Department of Chemistry, Faculty of Chemistry and Chemical Engineering, Babe?-Bolyai University, M. Kog?lniceanu 1, RO-400084, Cluj-Napoca, Romania
2. Department of Chemistry, University of Georgia, Athens, Georgia, 30602
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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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