Potential energy surfaces for gas-surface reactions | Zendy

Terry J. Frankcombe | Zendy; Michael A. Collins | Zendy

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Potential energy surfaces for gas-surface reactions

Author(s) -

Terry J. Frankcombe,

Michael A. Collins

Publication year - 2011

Publication title -

physical chemistry chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.053

H-Index - 239

eISSN - 1463-9084

pISSN - 1463-9076

DOI - 10.1039/c0cp01843k

Subject(s) - fragmentation (computing) , molecule , potential energy surface , gas phase , hydrogen , surface (topology) , potential energy , hydrogen molecule , chemical physics , silicon , chemistry , surface energy , materials science , atomic physics , computational chemistry , physics , organic chemistry , geometry , mathematics , computer science , operating system

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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