First-principles investigation of finite-temperature behavior in small sodium clusters

A systematic and detailed investigation of the finite-temperature behavior of small sodium clusters, Na(n), in the size range of n=8-50 are carried out. The simulations are performed using density-functional molecular dynamics with ultrasoft pseudopotentials. A number of thermodynamic indicators suc...

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Veröffentlicht in:	The Journal of chemical physics 2005-10, Vol.123 (16), p.164310-164310
Hauptverfasser:	Lee, Mal-Soon, Chacko, S, Kanhere, D G
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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