화학공학소재연구정보센터
Applied Surface Science, Vol.166, No.1-4, 451-454, 2000
Formation energy of threefold coordinated oxygen in SiO2 systems
Using density functional calculations in the generalized gradient approximation, the excitation energy for the formation of a threefold coordinated oxygen atom is evaluated. The bistable E-1' defect of alpha-quartz in the neutral charge state is used as a model system. The puckered configuration which shows a threefold coordinated oxygen center together with a doubly occupied silicon dangling bond is found to be at 2.7 eV higher energy than the Si-Si dimer configuration.