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Structural stability of CmTin microclusters and nanoparticles: Molecular–dynamics simulations

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The minimum energy structures of CmTin microclusters and nanoparticles have been investigated theoretically by performing molecular–dynamics (MD) simulations. Selected crystalline and completely random initial geometries are considered. The potential energy function (PEF) used in the calculations includes two– and three–body atomic interactions for C-Ti binary systems. Molecular–dynamics simulations have been performed at 1 K and 300 K. It has been found that initial geometry has a very strong influence on relaxed geometry.

10.1163/157404005776611321
/content/journals/10.1163/157404005776611321
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/content/journals/10.1163/157404005776611321
2005-12-01
2016-12-04

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