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First-principles total energy calculations are carried out to investigate the relative energetics of several neutral oxygen species in alpha-quartz and amorphous SiO2. We considered both atomic and molecular oxygen, as interstitial and network species. The ...
Using a density functional approach, we determine the relative stability of various oxygen species in alpha -quartz. We considered interstitial species in the form of atomic and molecular oxygen, as well as network species, such as peroxyl and ozonyl link- ...
Using a first-principles approach, we assess the validity of a picture for the energetics at Si-SiO2 interfaces based on bond energies complemented with penalty energies for silicon atoms in intermediate oxidation states. By total-energy calculations on cl ...
After assessing the current status concerning the interpretation of Si 2p core-level shifts in Si-O systems, we model the atomic structure of the Si(001)-SiO2 interface using recent photoemission data obtained with synchrotron radiation. Our model structur ...
