YANG, CHUN; YANG, CHONG; HUANG, PING; LIANG, XIAO QIN - In: Surface Review and Letters (SRL) 18 (2011) 06, pp. 315-321
We apply a first-principles molecular-dynamics method based on the density functional theory to calculate several initial configurations of an O2 molecule adsorbed on a Si(001) surface. The bonding processing, adsorption energy, dynamic track, and diffusion coefficient are investigated. The...