Structural stability of CmTin microclusters and nanoparticles: Molecular–dynamics simulations
Keyword(s):
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
2004 ◽
Vol 15
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pp. 917-930
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pp. 759-769
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2016 ◽
Vol 18
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pp. 25806-25816
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1978 ◽
pp. 172-190
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Keyword(s):
2020 ◽
Vol 22
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pp. 6690-6697
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2019 ◽
Vol 21
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pp. 9865-9875
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