Thermal properties of CoAu nanoalloys and comparison of different computer simulation techniques

A. RAPALLO; J. A. OLMOS ASAR; M. LUDUEÑA; O. A. OVIEDO; R. FERRANDO; M. M. MARISCAL

AMER CHEMICAL SOC

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

n this work we investigate the performance of several simulation techniques, i.e., Canonical Molecular Dynamics, Canonical Monte Carlo, and the Optimized Multicanonical Monte Carlo, to study melting-like transitions of Co/Au nanoalloys that are compared to those of pure Co and Au clusters of the same size. A surprising enhancement in the thermal stability of core/shell Co13Au42 is observed compared to both pure clusters of the same size and shape. The novel property is analyzed using energetic and vibrational contributions throughout a detailed microscopic dynamic analysis.