Molecular dynamics study of one dimensional nanoscale Si/SiO2 interfaces

• Published in: The European physical journal. D, Atomic, molecular, and optical physics Vol. 67; no. 5
• Main Authors: Castro-Palacio, Juan Carlos, Velázquez-Abad, Luisberis, Fernández, Michael, Cuador-Gil, José Quintın
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer-Verlag 01.05.2013; EDP Sciences
• Subjects: Applications of Nonlinear Dynamics and Chaos Theory; Atomic; Condensed matter: structure, mechanical and thermal properties; Exact sciences and technology; Molecular; Optical and Plasma Physics; Physical Chemistry; Physics; Physics and Astronomy; Quantum Information Technology; Quantum Physics; Regular Article; Solid surfaces and solid-solid interfaces; Spectroscopy/Spectrometry; Spintronics; Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties); Clusters and Nanostructures; Bond angle; Molecular dynamics method; Molecular dynamics; Theoretical study; Binary compounds; Interatomic interaction; Silica; Bond lengths; Interfaces; Silicon oxides; Density functional method; Interaction potentials; Silicon; Comparative study
• ISSN: 1434-6060; 1434-6079
• DOI: 10.1140/epjd/e2013-30733-2

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.