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

Date

Authors

Frankcombe, Terry

Collins, Michael

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

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;

URI

http://hdl.handle.net/1885/62705

Collections

ANU Research Publications

Source

Journal of Physical Chemistry C

Type

Journal article

DOI

10.1021/jp212409e

Restricted until

2037-12-31

Downloads

File

Description

01_Frankcombe_Growing_Fragmented_Potentials_2012.pdf (1.98 MB)