Growing fragmented potentials for gas-surface reactions: The reaction between hydrogen atoms and hydrogen-terminated silicon (111)

Terry J. Frankcombe; Michael A. Collins

doi:10.1021/jp212409e

Growing fragmented potentials for gas-surface reactions: The reaction between hydrogen atoms and hydrogen-terminated silicon (111)

Terry J. Frankcombe^*, Michael A. Collins

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

13 Citations (Scopus)

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 used to construct the gas-surface potential energy surface. The new methodology has been applied to the interaction of hydrogen atoms with the hydrogen-terminated silicon (111) surface at normal incidence. Direct hydrogen abstraction, hydrogen atom exchange, hydrogen atom sorption, and inelastic scattering processes were all found to be significant.

Original language	English
Pages (from-to)	7793-7802
Number of pages	10
Journal	Journal of Physical Chemistry C
Volume	116
Issue number	14
DOIs	https://doi.org/10.1021/jp212409e
Publication status	Published - 12 Apr 2012

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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 used to construct the gas-surface potential energy surface. The new methodology has been applied to the interaction of hydrogen atoms with the hydrogen-terminated silicon (111) surface at normal incidence. Direct hydrogen abstraction, hydrogen atom exchange, hydrogen atom sorption, and inelastic scattering processes were all found to be significant.",

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AU - Collins, Michael A.

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AB - 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 used to construct the gas-surface potential energy surface. The new methodology has been applied to the interaction of hydrogen atoms with the hydrogen-terminated silicon (111) surface at normal incidence. Direct hydrogen abstraction, hydrogen atom exchange, hydrogen atom sorption, and inelastic scattering processes were all found to be significant.

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Growing fragmented potentials for gas-surface reactions: The reaction between hydrogen atoms and hydrogen-terminated silicon (111)

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