Hole localization in [AlO4]0 defects in silica materials

摘要: First-principles calculations based on cluster models have been performed to investigate the ground state and optically excited states of [AlO4]0 hole in α-quartz siliceous zeolite ZSM-5. The structure spectroscopic properties this defect studied using recently developed Becke88–Becke95 one-parameter model for kinetics (BB1K) functional Zhao et al., [J. Phys. Chem. A 108, 2715 (2004)]. Our results show that BB1K method is significantly more reliable accurate than standard density-functional theory (DFT) functionals at reproducing localized spin density one oxygen atom hyperfine coupling constants associated with hole. Furthermore, we find are close agreement experiments, self-interaction-free unrestricted Hartree–Fock (UHF) second-order Moller–Plesset perturbation (UMP2) calculations. For first time, present ground-state paramagnetic proper...