Temperature-dependent properties of 147-and 309-atom iron-gold nanoclusters
Abbreviated Journal Title
Phys. Rev. B
TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; MELTING-POINT; CLUSTERS; NANOPARTICLES; METALS; ALLOY; NANOSTRUCTURES; DYNAMICS; NOBLE; Physics, Condensed Matter
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.
Physical Review B
"Temperature-dependent properties of 147-and 309-atom iron-gold nanoclusters" (2011). Faculty Bibliography 2010s. 1330.