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Öğe Melting properties of tin nanoparticles by molecular dynamics simulation(Natl Inst Optoelectronics, 2009) Dalgic, S. S.; Domekeli, U.Molecular dynamics calculations have been performed to study the melting properties of tin (Sn) nanoparticles with different number of atoms. The modified analytic embedded atom method (MAEAM) interatomic potentials are used to describe the interaction between Sn atoms. The temperature dependent of atomic diffusion in nanoparticles and the heat of fusion as a function of reciprocal of nanoparticle diameter have obtained. The structural properties such as radial distribution functions and static structure factors have computed at different temperatures. Both particle size dependent melting temperature and latent heat of fusion have been determined. It has been shown that the melting point of tin nanoparticles depends nonlinearly on the particle radius. Dynamical properties of tin nanoparticles such as the diffusion coefficient (D), mean square displacement (MSD) and velocity autocorrelation function (VACF) have also calculated.Öğe MODELLING THE COHESIVE ENERGY OF CHALCOGENIDE NANOPARTICLES(Springer, 2009) Dalgic, S. S.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 ill this work. A size dependent cohesive energy model is proposed ill order to describe the melting evolution and diffusion behaviour of chalcogenide nanoparticles. The melting process of nanoparticles, which occurs ill 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.Öğe Size dependent melting properties of Bi nanoparticles by molecular dynamics simulation(Natl Inst Optoelectronics, 2009) Dalgic, S. S.Molecular Dynamics (MD) simulation has been used to investigate the size dependent melting properties of different shaped Bismuth nanoparticles. MD calculations for spherical and prism shaped nanoparticles are carried out using the interatomic interactions modelled by the Modified Analytic Embedded Atom Method (MAEAM) type many body potentials. The structural properties such as radial distribution functions and self diffusion coefficients of nanoparticles have computed at different temperatures. Size dependent melting temperature of different shaped nanoparticles with free surface has obtained from the thermodynamic model developed by Nanda. MD predictions and present theoretical results have been analyzed and compared with experimental data. Both particle size dependent melting temperature and shape effect have been determined. It has been shown that the melting temperature of prism shaped Bi nanoparticles depend on non-linearly on the particle size. In the present work, two different regimes are clearly noticed for different shape Bi nanoparticles.Öğe THE STRUCTURAL AND ELECTRONIC PROPERTIES OF n-POLYPYRROLE/ HOLLOW GOLD MONOLAYER HYBRID NANOSTRUCTURES BY AB-INITIO SIMULATIONS(Virtual Inst Physics, 2019) Dalgic, S. S.; Yavuz, S. S.; Dalgic, S.; Kandemirli, F.In this work, we have investigated the new generation hybrid nanostmctures combined with n-Polypyrolle monomer and hollow Au monolayer surfaces by ab-inito simulation method. Interfacial interactions between n-PPy monomer and the hollow FCC Au monolayer surfaces have obtained by density functional calculations (DFT) using the GAUSSIAN 09 program package. We have considered the one and two monomer of PPy located at inner part of hollow monolayer of gold (100) surfaces. Optimized geometry, Quantum chemical calculations of hybrid nanostmctures have obtained. The results show that the interface energy increases the number of PPy monomer increases. And depends on the position of the n-PPy deposited in the hollow Au (100) monolayer. It has found that the electron transfers from n-PPy to monolayer surface of the hybrid structure.