A new technique for the optimization of the potential parameters of the modified analytic embedded atom method (MAEAM) which is used for the simulation and theoretical calculation of metal nanoparticles has been developed in this work. A size dependent cohesive energy model is proposed in order to describe the melting evolution and diffusion behaviour of chalcogenide nanoparticles. The melting process of nanoparticles, which occurs in three stages, has been analysized using molecular dynamics simulation and liquid state theories. The proposed scheme is applied to two different EAM function sets validated for outer and inner shells, respectively. The MAEAM potential parameters have been determined by fitting the cohesive energy and other physical properties at each level. This model has been applied to Se nanoparticles as a test case. It is compared with other theoretical models as well as the available experimental data.
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Dalgic, S.S. (2009). Modelling The Cohesive Energy Of Chalcogenide Nanoparticles. In: Reithmaier, J.P., Petkov, P., Kulisch, W., Popov, C. (eds) Nanostructured Materials for Advanced Technological Applications. NATO Science for Peace and Security Series B: Physics and Biophysics. Springer, Dordrecht. https://doi.org/10.1007/978-1-4020-9916-8_7
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