Open AccessTemperature-dependent properties of 147- and 309-atom iron-gold nanoclusters
Author(s) -
Rafael I. González,
Griselda García,
R. Ramı́rez,
Miguel Kiwi,
J. A. Valdivia,
Talat S. Rahman
Publication year - 2011
Publication title -
physical review b
Language(s) - English
Resource type - Journals
eISSN - 1538-4489
pISSN - 1098-0121
DOI - 10.1103/physrevb.83.155425
Subject(s) - nanoclusters , icosahedral symmetry , materials science , melting point , atom (system on chip) , molecular dynamics , magic number (chemistry) , crystallography , spectral line , chemical physics , nanotechnology , electronic structure , physics , condensed matter physics , computational chemistry , chemistry , astronomy , computer science , embedded system , composite material
The properties of several AuN and AuN−xFex nanoclusters are obtained by means of classical molecular dynamics calculations. In particular we study the configurations Au147, Au134Fe13, Au309, 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.
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