Dağ, S.Çıracı, SalimKılıç, Ç.Fong, C. Y.2016-02-082016-02-0820010039-6028http://hdl.handle.net/11693/24860We performed ab initio zero temperature and finite temperature molecular dynamics calculations to investigate the homoepitaxial growth on the Si(0 0 1) surface. How do the deposited atoms (adatoms) form addimers and how do the addimers reach their favorable positions at the nucleation site of the growth process are presented. Once two epitaxial addimers, one over the dimer row and oriented perpendicular to the surface dimer bonds and the other over the adjacent trough, are aligned at high temperature, the nucleation site of the growth process is formed. The concerted bond exchange between these addimers and the reconstructed surface dimers is found to be the atomistic mechanism that leads to the homoepitaxial growth. © 2001 Elsevier Science B.V.EnglishAdsorption kineticsDensity functional calculationsEpitaxyGrowthMolecular dynamicsSiliconAdsorptionChemical bondsCrystal orientationDepositionEpitaxial growthMolecular dynamicsMorphologyNucleationSurface roughnessSurface treatmentThermal effectsAdatomsAddimersDensity functional theoryHomoepitaxySurface reconstructionSiliconArticle10.1016/S0039-6028(01)00961-X