Growing Fragmented Potentials for Gas-Surface Reactions: The Reaction between Hydrogen Atoms and Hydrogen-Terminated Silicon (111)
Date
2012
Authors
Frankcombe, Terry
Collins, Michael
Journal Title
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Volume Title
Publisher
American Chemical Society
Abstract
Systematic molecular fragmentation of nonconducting crystals has been combined with modified Shepard interpolation to develop an automated procedure to study the dynamics of gas-surface reactions. Any level of molecular electronic structure theory can be
Description
Keywords
Keywords: Automated procedures; Hydrogen abstraction; Hydrogen atoms; Hydrogen-terminated silicon; Inelastic scattering process; Molecular fragmentation; Normal incidence; Electronic structure; Molecular electronics; Quantum chemistry; Sorption; Surface reactions;
Citation
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Source
Journal of Physical Chemistry C
Type
Journal article
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Restricted until
2037-12-31