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Modelling of the Structural and Dynamical Properties of Porous Silicon

Gavartin, J. L. and Matthai, Clarence Cherian 2011. Modelling of the Structural and Dynamical Properties of Porous Silicon. Presented at: MRS Fall Meeting, Boston, MA, 27 November - 1 December 1995. Materials Research Society Conference Proceedings Cambridge University Press, 10.1557/PROC-407-45

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Abstract

The changes in the radial distribution function (RDF) and vibrational density of states (DOS) of porous silicon (p-Si) with change of porosity are studied within a modified diffusion limited aggregation model and molecular dynamics simulations. By decomposing the first peak of the radial distribution function of p-Si on to partial RDFs, for atoms having different coordinations, and partial RDFs, for bonds connecting atoms with different coordinations, we show that appearance of the structure in the first peak of the RDF in p-Si is stipulated by bonds between undercoordinated surface atoms. The vibrational DOS projected on surface atoms are also shown to be different from that corresponding to crystalline phonons. It is characterised by the relative increase of the intensity of vibrations in the acoustic region and by appearance of surface-like vibrations split from the optical band

Item Type: Conference or Workshop Item (Paper)
Date Type: Publication
Status: Published
Schools: Physics and Astronomy
Subjects: Q Science > QC Physics
Uncontrolled Keywords: Porous Silicon, Radial Distribution Function, Diffusion Limited Aggregate, Vibrational Density of States
Publisher: Cambridge University Press
ISSN: 19464274
Last Modified: 04 Jun 2017 06:50
URI: http://orca.cf.ac.uk/id/eprint/65258

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