Density functional energetics of alpha-quartz for calibration of SiO2 interatomic potentials

Article Abstract:

All-electron, Gaussian basis density functional theory total energies for alpha-quartz were generated on a substantial grid of points for eventual use in a first-principles check of calibration of a widely used effective interionic potential for SiO2. The results indicated that all-electron, Gaussian basis calculation, has a weak double minimum with respect to internal cell parameters.

Silicon Dioxide

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New insights into the interaction of hydrogen atoms with boron-substituted carbon

Article Abstract:

The density functional theory method is used to investigate the interaction boron substitution carbon materials with the hydrogen atoms. The results show that boron substitution lowers the electrostatic potential and hence improves the hydrogen adsorption energy on carbon, though the result is positive only for two substitutional boron atoms and not just one.

Boron & Compounds, Analysis, Carbon compounds, Substitution reactions, Boron compounds

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