350 rub
Journal №2 for 2012 г.
Article in number:
Structural transitions in gold clusters due to temperature factor
Keywords: nanoclusters gold computer modeling the strong bond structure
Authors:
J.V. Golovenko, Y.Y. Gafner, S.L. Gafner
Abstract:
The processes of structure formation of gold nanoparticles with diameters in the range 1,6-5,0 nm are simulated by the molecular dynamics based on the tight-binding potential. The temperature in the simulation was determined by the average kinetic energy of atoms, which were calculated based on the velocity Verlet algorithm with time step h = 2 fs. Structural transitions were recorded with the help of visualization, as well as plots of potential energy and heat capacity on temperature. It is shown that under the influence of the temperature factor in small gold clusters a transition from the initial fcc phase to the other structural modifications is occurred. A shift of the transition temperature to the melting temperature of the cluster is observed with the growing size.
Pages: 3-8
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