Potential energy surfaces for gas-surface reactions

Terry J. Frankcombe; Michael A. Collins

doi:10.1039/c0cp01843k

Potential energy surfaces for gas-surface reactions

Terry J. Frankcombe, Michael A. Collins

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

27 Citations (Scopus)

Abstract

A method for constructing the potential energy surface for reactions of a molecule with the surface of cleaved non-conducting crystals is reported. The method uses systematic fragmentation to express the total potential in terms of potential energy surfaces which describe reactions of relatively small molecules in the gas phase. The approach is illustrated by an application to the reaction of hydrogen atoms with a hydrogen-terminated silicon(111) surface.

Original language	English
Pages (from-to)	8379-8391
Number of pages	13
Journal	Physical Chemistry Chemical Physics
Volume	13
Issue number	18
DOIs	https://doi.org/10.1039/c0cp01843k
Publication status	Published - 14 May 2011

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abstract = "A method for constructing the potential energy surface for reactions of a molecule with the surface of cleaved non-conducting crystals is reported. The method uses systematic fragmentation to express the total potential in terms of potential energy surfaces which describe reactions of relatively small molecules in the gas phase. The approach is illustrated by an application to the reaction of hydrogen atoms with a hydrogen-terminated silicon(111) surface.",

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AU - Collins, Michael A.

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AB - A method for constructing the potential energy surface for reactions of a molecule with the surface of cleaved non-conducting crystals is reported. The method uses systematic fragmentation to express the total potential in terms of potential energy surfaces which describe reactions of relatively small molecules in the gas phase. The approach is illustrated by an application to the reaction of hydrogen atoms with a hydrogen-terminated silicon(111) surface.

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JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

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Potential energy surfaces for gas-surface reactions

Abstract

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