Molecular dynamics study of one dimensional nanoscale Si/SiO2 interfaces

Classical molecular dynamics (CMD) simulations were carried out to optimize silicon 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.