Thermal Properties of Co/Au Nanoalloys and Comparison of Different Computer Simulation Techniques

M. M. MARISCAL

JOURNAL OF PHYSICAL CHEMISTRY C

AMER CHEMICAL SOC

Lugar: Washington; Año: 2012 vol. 116 p. 17210 - 17210

1932-7447

n this work we investigate the performance of severalsimulation techniques, i.e., Canonical Molecular Dynamics, CanonicalMonte Carlo, and the Optimized Multicanonical Monte Carlo, to studymelting-like transitions of Co/Au nanoalloys that are compared to thoseof pure Co and Au clusters of the same size. A surprising enhancement inthe thermal stability of core/shell Co13Au42 is observed compared to bothpure clusters of the same size and shape. The novel property is analyzedusing energetic and vibrational contributions throughout a detailedmicroscopic dynamic analysis