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STATISTICAL MODEL OF RELAXATION OF OFF-LATTICE SUPPORTED NANOPARTICLES: THE LINEAR TIME COMPLEXITY // Tomsk State Pedagogical University Bulletin. 2012. Issue 7 (122). P. 19-25

A new method for constructing stochastic models of off-lattice physical and chemical processes occurring at the active metal supported nanoparticles deposited on an inert carrier. The proposed algorithm has linear time complexity. The created on this base program permits the use, in general, anisotropic interatomic interaction potential. For changes in the potentials of interatomic interaction program does not require recompilation. The equilibrium shape of the Lennard-Jones nanoparticles was obtained. It is shown that there is a dependency of the equilibrium shape of the nanoparticles on the interaction parameters of the substrate and metal atoms.

Keywords: relaxation of the nanoparticle, off-lattice model, Monte Carlo, linear time complexity

MORSE POTENTIAL FOR THE SIMULATION OF THE RELAXATION OF A METAL NANOPARTICLE ON SIMPLE CUBIC LATTICE // Tomsk State Pedagogical University Bulletin. 2013. Issue 8 (136). P. 170-174

The paper presents a simulation of the relaxation of a metal nanoparticle with Morse interatomic interaction potential, allowing to obtain a realistic (observed in the experiment) equilibrium shape of supported and free nanoparticles. Simulation is performed on a simple cubic lattice. To describe the interatomic interaction the was used the paired Morse potential.

Keywords: equilibrium shape of the nanoparticle, the lattice model, Monte Carlo calculation, the Morse potential