Ions in liquid metal clusters

From the results of computer simulations, especially of 13-atom metal clusters by molecular dynamics, we derive a theory of the solid–liquid phase transition in metal clusters that connects to the jellium model. We analyze the nature of the ion’s behavior in liquid clusters. As a result, we find a d...

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Veröffentlicht in:Theoretical chemistry accounts 2014-10, Vol.133 (10), Article 1543
Hauptverfasser: Berry, R. Stephen, Smirnov, Boris M.
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Sprache:eng
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Zusammenfassung:From the results of computer simulations, especially of 13-atom metal clusters by molecular dynamics, we derive a theory of the solid–liquid phase transition in metal clusters that connects to the jellium model. We analyze the nature of the ion’s behavior in liquid clusters. As a result, we find a dynamical coexistence among the cluster’s configurational states create the liquid aggregate state of this cluster. It follows from the entropy analysis that motions of the ions in liquid metal clusters explore a selective set of ion configurations, rather than following independent motions in a self-consistent cluster field.
ISSN:1432-881X
1432-2234
DOI:10.1007/s00214-014-1543-0