This paper deals with the computational study of the growth of small silver-cobalt clusters, modeled by a semiempirical potential. Both atom-by-atom growth molecular dynamics and simulations of freezing are used to identify formation patterns of silver-cobalt nanoalloys. Different pathways leading to core/shell and bicompartmentalized configurations, reminiscent of Janus geometry, are observed in cobalt-rich and in silverrich alloys, respectively. The physical origin of the formation of asymmetric structures and their evolution toward core/shell motifs, as well as the opposite process, are discussed.

Tailoring the structural motif of AgCo nanoalloys: Core/shell versus janus-like / I. Parsina, F. Baletto. - In: JOURNAL OF PHYSICAL CHEMISTRY. C. - ISSN 1932-7447. - 114:3(2010), pp. 1504-1511. [10.1021/jp909773x]

Tailoring the structural motif of AgCo nanoalloys: Core/shell versus janus-like

F. Baletto
2010

Abstract

This paper deals with the computational study of the growth of small silver-cobalt clusters, modeled by a semiempirical potential. Both atom-by-atom growth molecular dynamics and simulations of freezing are used to identify formation patterns of silver-cobalt nanoalloys. Different pathways leading to core/shell and bicompartmentalized configurations, reminiscent of Janus geometry, are observed in cobalt-rich and in silverrich alloys, respectively. The physical origin of the formation of asymmetric structures and their evolution toward core/shell motifs, as well as the opposite process, are discussed.
Settore FIS/03 - Fisica della Materia
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2434/865376
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