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Title
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شبيه سازي ديناميك مولكولي تشكيل و پايداري نانوخوشه هاي سديم
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Type
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Thesis
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Keywords
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molecular dynamics simulation, clusters, magic numbers
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Abstract
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In this study stability, structure and melting temperature of sodium nanoclusters containing 8, 10 and 12-15 sodium atoms have been studied using molecular dynamics simulation. The potential energy function is a Lennard Jones (5-4) pair potential. while some of the observed magic numbers are compatible with the known ones, some others are not. Our observations indicate that some clusters rearrange before melting. This is in rearrangement with the results of former simulations. Also it is shown that the prolate clusters are more stable than the oblate clusters. But to have a better comparison with previous literature one needs to employ a more accurate potential energy function and to exclude the rotational degrees of freedom from the cluster.
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Researchers
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Hossein Eslami (Primary advisor) , Leila Maftoon-Azad (Advisor)
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