Impact of Shape, Size and Crystal Structure on Vacancy Related Properties of Gold Nanoparticles

Abstract

It is necessary to consider defects to explain the electron movement, thermal transport and mechanical properties of materials. In the present study, a simple quantitative model for cohesive energy of nanoparticles is extended to determine the size, shape and crystal structure effect on vacancy formation energy, vacancy entropy, and vibrational frequency in free surface Au nanoparticles. Vacancy entropy variation with size has been studied for spherical, regular octahedral, regular hexahedral and regular tetrahedral Au nanoparticles (NP’s). The computed results depict the drop in entropy with respect to size is maximum in regular tetrahedral NP’s and least in spherical Au NP’s. It is found from model results that vibrational frequency decrease with decrease in diameter of the nanoparticles and reduction is different for different shapes as surface atoms to volume ratio changes. The consistency of present obtained results with the results from other theoretical models supports the present formulation and predicts well the effect of size and shape on the physio-chemical properties in nanomaterials.

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