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Theoretical study of structure and segregation in 38-atom Ag-Au nanoalloys |
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| Authors: | B C Curley G Rossi R Ferrando R L Johnston |
| Institution: | (1) Theoretical Chemistry, School of Chemistry, University of Birmingham, Edgbaston, Birmingham, UK;(2) Istituto Nazionale per la Fisica della Materia (INFM) and Istituto dei Materiali per l'Elettronica ed il Magnetismo/Consiglio Nazionale delle Ricerche (IMEM/CNR), Dipartimento di Fisica dell'Università di Genova, via Dodecaneso 33, I, 16146 Genova, Italy |
| Abstract: | Ag–Au bimetallic “nanoalloy” clusters with 38 atoms have been studied using a Gupta many-body potential combined with a genetic algorithm search technique. Clear changes in structure are observed as a function of Ag/Au composition and there is a clear tendency for surface segregation of the Ag atoms. Cluster stability is found to increase with increasing number of Au-Au and Ag-Au bonds and the segregation has been rationalised in terms of bonds strengths and elemental surface energies. |
| Keywords: | 61 46 Bc Clusters 71 20 Be Transition metals and alloys |
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