350 rub
Journal №3 for 2010 г.
Article in number:
Formation of structure in nanoclusters Au, Ni and Cu at crystallization processes
Keywords: nanoclusters computer simulation tight-binding structure of cluster
Authors:
J.V. GOLOVENKO, S.L. GAFNER, L.V. REDEL, J.J. GAFNER
Abstract:
Processes of fine crystalline structure formation in PZT-Pt-TiO2-SiO2-Si heterostructures prepared by sol-gel techniques at different On the basis of tight-binding potential modeling by a molecular dynamics method of processes of melting and crystallization in gold nanoclusters with diameter from 1,6 nm to 4,2 nm is spent. Influence of cooling conditions on structure formation in Au nanoclusters within the limits of microcanonical and canonical ensembles is investigated. Comparison of the received laws in cases of copper and nickel clusters similar sizes is spent. Change of structure in "small" clusters Au before melting is studied; the behavior of a thermal capacity is analyzed. Spent MD modeling shows, that in gold nanoclusters with size to N = 2243 atoms are realized various structural configurations. The role of dimensional effects in formation of internal structures is visually traced. The comparative analysis of the received results with data on structurization in nickel and copper nanoclusters has shown that for Ni and Cu clusters there are general laws in formation of structural properties. Clusters of gold show practically opposite behavior. The divergence reason is covered in the chemical nature of Au nanoparticles. Gold is soft and plastic materials that complicate formation of an ideal structure.
Pages: 15-21
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