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Molecular dynamics simulations for metallic nanosystems

Abstract:

Nanotechnology is a crucial field for future scientific development where many different disciplines meet. Computational modelization of nanometer-sized structures is a key issue in this development because (i) it allows a considerable saving of resources and costly experimental setups intended to fabricate nanometric test devices and (ii) nowadays the study of nanometric sized systems is feasible with thoroughly designed computational codes and relatively low cost computational resources. This article describes how molecular dynamics simulations, in combination with potentials obtained in the framework of the embedded atom method, are able to describe the properties of two systems of interest for the development of future nanoelectronic devices: metallic nanowires and metallic nanofilms. Our results show that nanowire stretching results in a series of well-defined geometric structures (shells) and that thin films experiment a crystallographic phase transition for a decreasing number of layers. In both cases, good agreement with experiments is found.