Eur. Phys. J. D (2013) 67: 101
https://doi.org/10.1140/epjd/e2013-30733-2

Regular Article

Molecular dynamics study of one dimensional nanoscale Si/SiO₂ interfaces

¹ Departamento de Física, Universidad de Pinar del Río, Martí 270, 20100 Pinar del Río, Cuba
² Departamento de Física, Universidad Católica del Norte, Av. Angamos 0610, Antofagasta, Chile
³ Centre for Catalysis Research and Innovation, Department of Chemistry, University of Ottawa, K1N 6N5 Ottawa, Canada

^a Present address: Department of Chemistry, University of Basel, Klingelbergstr. 80, 4056 Basel, Switzerland. e-mail: juanccastro2007@yahoo.com

Received: 7 December 2012
Received in final form: 27 February 2013
Published online: 7 May 2013

Abstract

Classical molecular dynamics (CMD) simulations were carried out to optimizesilicon oxide interfaces with (100), (111), and (110) silicon surfaces. A three body interatomic potential (modified version of Stillinger-Weber) was used to model the interactions between the species. The resulting overall stress energies and average bond lengths and angles from CDM calculations were compared to previous density functional theory(DFT) calculations. The comparison yields similar trends in the stress energy and shows a good agreement for the bond lengths and angles. Perspectives for large scale molecular dynamics simulations on these systems are discussed.