Physics – Atomic and Molecular Clusters
Scientific paper
2000-11-27
Physics
Atomic and Molecular Clusters
LaTeX file and EPS figures. 24 pages, 13 figures. Submitted to Phys. Rev. B
Scientific paper
10.1103/PhysRevB.64.045408
We study the thermodynamics of Na_8 and Na_{20} clusters using multiple-histogram methods and an ab initio treatment of the valence electrons within density functional theory. We consider the influence of various electron kinetic-energy functionals and pseudopotentials on the canonical ionic specific heats. The results for all models we consider show qualitative similarities, but also significant temperature shifts from model to model of peaks and other features in the specific-heat curves. The use of phenomenological pseudopotentials shifts the melting peak substantially (~ 50--100 K) when compared to ab-initio results. It is argued that the choice of a good pseudopotential and use of better electronic kinetic-energy functionals has the potential for performing large time scale and large sized thermodynamical simulations on clusters.
Blundell S. A.
Kanhere Dilip. G.
Vichare Abhijat
No associations
LandOfFree
Thermodynamics of Na_8 and Na_{20} clusters studied with ab-initio electronic structure methods does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Thermodynamics of Na_8 and Na_{20} clusters studied with ab-initio electronic structure methods, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Thermodynamics of Na_8 and Na_{20} clusters studied with ab-initio electronic structure methods will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-217576