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MODELLING OF LARGE MOLECULAR CLUSTERS IN THE NONCRYSTALLINE As2S3

M. Popescu1,* , F. Sava1, A. Lorinczi1

Affiliation

  1. National Institute R&D of Materials Physics, RO-077125 Bucharest-Magurele, P.O. Box. Mg. 7, Romania

Abstract

Modelling of several large molecular clusters possible to be formed in non-crystalline arsenic chalcogenides (As2S3, As2Se3 or mixed compositions) during cooling down of the melts has been performed. The structure of minimum free energy was calculated in the frame of valence force field theory using a Monte-Carlo-Metropolis method. The structural characteristics of the clusters were computed after energy relaxation. There was demonstrated that specific cluster configurations of the type nano-hat, nano-pie and nanotube are crystallo-chemically compatible with the non-crystalline structure of the arsenic chalcogenides..

Keywords

As2S3, Arsenic chalcogenides, Molecular clusters, Non-crystalline, Computer modelling.

Submitted at: June 2, 2004
Accepted at: June 22, 2004

Citation

M. Popescu, F. Sava, A. Lorinczi, MODELLING OF LARGE MOLECULAR CLUSTERS IN THE NONCRYSTALLINE As2S3, Journal of Optoelectronics and Advanced Materials Vol. 6, Iss. 3, pp. 887-890 (2004)