Berlin 2005 – scientific programme

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DY: Dynamik und Statistische Physik

DY 34: Poster

DY 34.107: Poster

Monday, March 7, 2005, 15:30–18:00, Poster TU D

Monte-Carlo simulations of small metal clusters with DFT ab-initio energy surfaces — •Günter Schneider and Ralph Werner — Institut für Theorie der Kondensierten Materie, Universität Karlsruhe, D-76128 Karlsruhe

We investigate the melting and evaporation transition of small metal clusters by calculating the specific heat and bond length fluctuations with Monte-Carlo simulations in the canonical ensemble. Results for density functional theory (DFT) calculations for the potential energy are compared with those for effective many-body (Gupta) potentials for the case of Al clusters. While the details of the transitions depend on the potentials and the resulting structures, the qualitative behavior is found to be similar. The interplay between the melting and evaporation transition in Sn₁₀ clusters is studied in detail in comparison with recently published results [2].

[1] R. Werner, submitted to Eur. Phys. J. B (2004).

[2] K. Joshi, D. G. Kanhere, and S. A. Blundell, Phys. Rev. B 66, 155329 (2002)