Authors

R. I. Gonzalez; G. Garcia; R. Ramirez; M. Kiwi; J. A. Valdivia;T. S. Rahman

Comments

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Abbreviated Journal Title

Phys. Rev. B

Keywords

TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; MELTING-POINT; CLUSTERS; NANOPARTICLES; METALS; ALLOY; NANOSTRUCTURES; DYNAMICS; NOBLE; Physics, Condensed Matter

Abstract

The properties of several Au-N and AuN-xFex nanoclusters are obtained by means of classical molecular dynamics calculations. In particular we study the configurations Au-147, Au134Fe13, Au-309, and Au254Fe55, which correspond to icosahedral magic numbers, for both the gold and the iron. We investigate the melting and freezing processes, atomic diffusion, hardness, vibration spectra, and specific heat of these nanoclusters. All the data obtained point toward the stability of the AuN-xFex system, with the gold atoms on the outside of the iron core.

Journal Title

Physical Review B

Volume

83

Issue/Number

15

Publication Date

1-1-2011

Document Type

Article

Language

English

First Page

8

WOS Identifier

WOS:000289517800004

ISSN

1098-0121

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