OLMOS ASAR JIMENA ANAHÍ
Congresos y reuniones científicas
Título:
Thermal properties of Co/Au nanoparticles and comparison of different computational techniques
Autor/es:
A. RAPALLO; JIMENA A. OLMOS ASAR; OSCAR A. OVIEDO; MARTÍN LUDUEÑA; RICCARDO FERRANDO; MARCELO M MARISCAL
Lugar:
Lyon
Reunión:
Conferencia; COST Action conference - Nanoalloys as advanced materials: from structure to properties and applications - Workshop: Working groups 2 and 4; 2013
Institución organizadora:
COST
Resumen:
In recent years, the study of metal clusters and small nanoparticles (NPs) has been the focus of several research areas such as catalysis, solid-state physics, chemical physics, biomedicine and optics, just to mention some of them. Thermal stability is one of the most basic requirements for a NP to be used in biological applications. Therefore it is of crucial importance the study of the thermal behavior of pure as well as binary metallic NPs. One of the most important issues is the melting process, i.e., the solid-liquid phase transition. Metal NPs usually present much lower melting temperatures than the corresponding bulk metals, due to the high surface/volume ratio. The lowering in the melting point as the particle size decreases is a phenomenon commonly observed both at the experimental and theoretical levels. From a theoretical point of view, melting of pure metal NPs and nanoalloys has been studied by classical thermodynamic methods. Many of these studies have employed
computational simulations from which atomic structure and energetic contributions can be extracted during the simulation in simultaneous. Several results show that nanoalloys may undergo complex structural transformations before complete melting. In this work we present the study of the thermal behavior of metal NPs with different computational techniques. We choose Co, Au and Co/Au nanoalloys as model systems, because of the great interest in them for applications in different fields.
Cobalt-containing NPs are chemically reactive and ferromagnetic. Co and Au form NPs with Cocore-Aushell structure. In this way, the less reactive and biocompatible metal is in contact with the environment, while the Co core retains its magnetic properties
computational simulations from which atomic structure and energetic contributions can be extracted during the simulation in simultaneous. Several results show that nanoalloys may undergo complex structural transformations before complete melting. In this work we present the study of the thermal behavior of metal NPs with different computational techniques. We choose Co, Au and Co/Au nanoalloys as model systems, because of the great interest in them for applications in different fields.
Cobalt-containing NPs are chemically reactive and ferromagnetic. Co and Au form NPs with Cocore-Aushell structure. In this way, the less reactive and biocompatible metal is in contact with the environment, while the Co core retains its magnetic properties
