Molecular dynamics simulations have been employed to investigate the structure and the thermodynamics of unsupported Cu particles with size in the range between 1 and 10 nm. Carried out in the temperature range between 300 K and the melting point of the nanoparticle, the numerical study provides insight into the mechanisms governing the thermal evolution and melting of nanoparticles in the mesoscale regime explored. According to the numerical findings, nanoparticles can be regarded as heterogeneous structures characterized by a core region, in which atoms display a bulklike behavior, and a surface layer, where atoms possess structure and energy intermediate between the ones of a bulk solid or a bulk liquid.
Structural and energetic properties of unsupported Cu nanoparticles from room temperature to the melting point: Molecular dynamics simulations
DELOGU, FRANCESCO
2005-01-01
Abstract
Molecular dynamics simulations have been employed to investigate the structure and the thermodynamics of unsupported Cu particles with size in the range between 1 and 10 nm. Carried out in the temperature range between 300 K and the melting point of the nanoparticle, the numerical study provides insight into the mechanisms governing the thermal evolution and melting of nanoparticles in the mesoscale regime explored. According to the numerical findings, nanoparticles can be regarded as heterogeneous structures characterized by a core region, in which atoms display a bulklike behavior, and a surface layer, where atoms possess structure and energy intermediate between the ones of a bulk solid or a bulk liquid.
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