Silicon Clusters of Intermediate Size: Energetics, Dynamics, and Thermal Effects

Lubos Mitas, Jeffrey C. Grossman, Ivan Stich, and Jaroslav Tobik
Phys. Rev. Lett. 84, 1479 – Published 14 February 2000
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Abstract

A combination of the best available theoretical techniques for energetics, dynamics, and thermodynamics is employed in an extensive study of Sin ( n=20,25) clusters. For T=0 we solve the electronic structure by the density functional and the highly accurate quantum Monte Carlo approaches. Finite temperature and dynamical effects are investigated by the ab initio molecular dynamics method. This combination of methods enables us to find several new low-energy isomers and to explain the differences in properties, behavior, and stability of elongated versus compact types of structures and to elucidate the origin of the existing discrepancies between theory and experiments.

  • Received 14 October 1999

DOI:https://doi.org/10.1103/PhysRevLett.84.1479

©2000 American Physical Society

Authors & Affiliations

Lubos Mitas1, Jeffrey C. Grossman2, Ivan Stich3,4, and Jaroslav Tobik3

  • 1National Center for Supercomputing Applications, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801
  • 2Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720
  • 3Slovak Technical University (FEI), Department of Physics, Ilkovičova 3, 812 19 Bratislava, Slovakia
  • 4Joint Research Center for Atom Technology & Angstrom Technology Partnership, 1-1-4 Higashi, Tsukuba, Ibaraki 305, Japan

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Vol. 84, Iss. 7 — 14 February 2000

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