Article ID Journal Published Year Pages File Type
5394661 Computational and Theoretical Chemistry 2012 12 Pages PDF
Abstract
► Two PESs based on DFT data are constructed for the interaction of O + graphite surface. ► QCT study has been performed for the two PESs for different initial conditions. ► Adsorption probability is generally lower than reflection one. ► Good agreement obtained with the experimental scattering angle distribution peak. ► Energy transfer is largely from the oxygen atom to the surface.
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Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
Preview
Classical dynamics study of atomic oxygen over graphite (0 0 0 1) with new interpolated and analytical potential energy surfaces
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