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A molecular dynamics study of amorphous selenium

Balasubramanian, S and Damodaran, KV and Rao, KJ (1992) A molecular dynamics study of amorphous selenium. In: Chemical Physics, 166 (1-2). pp. 131-137.

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The structure of amorphous selenium has been studied using molecular dynamics. Ten chains of selenium consisting of 30 atoms each have been generated by a new algorithm with glass density as a criterion. A covalent bond has been simulated using harmonic potential and non-bonded closed shell interactions have been treated using Lennard-Jones potentials both for intra-and inter-chant atoms. Good agreement of bond distances, bond angles and nearest neighbour coordinations with experimental data has been observed. Absence of any preferred dihedral angle has been noticed. Diffusion of selemum has been interpreted as a result of coupled motion of atoms in the chains whose overall dynamics is considered as jiggling. It has been shown that the activation barrier for this kind of a displacement is fairly low, although atomic displacements gave a diffusion constant of around $2X10^{-7}cm^2/s at 200 K$.

Item Type: Journal Article
Publication: Chemical Physics
Publisher: Elsevier
Additional Information: Copyright of this article belongs to Elsevier.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 13 Sep 2006
Last Modified: 19 Sep 2010 04:30
URI: http://eprints.iisc.ac.in/id/eprint/8149

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