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Growing Fragmented Potentials for Gas-Surface Reactions: The Reaction between Hydrogen Atoms and Hydrogen-Terminated Silicon (111)

Frankcombe, Terry; Collins, Michael

Description

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

CollectionsANU Research Publications
Date published: 2012
Type: Journal article
URI: http://hdl.handle.net/1885/62705
Source: Journal of Physical Chemistry C
DOI: 10.1021/jp212409e

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