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First principles study of gallium‐cleaning for hydrogen‐contaminated α‐Al 2 O 3 (0001) surfaces
Author(s) -
Yang Rui,
Rendell Alistair P.
Publication year - 2013
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23236
Subject(s) - gallium , adsorption , monolayer , hydrogen , chemisorption , chemistry , density functional theory , gallium oxide , chemical physics , atomic physics , materials science , computational chemistry , inorganic chemistry , nanotechnology , organic chemistry , physics
The use of gallium for cleaning hydrogen‐contaminated Al 2 O 3 surfaces is explored by performing first principles density functional calculations of gallium adsorption on a hydrogen‐contaminated Al‐terminated α‐Al 2 O 3 (0001) surface. Both physisorbed and chemisorbed H‐contaminated α‐Al 2 O 3 (0001) surfaces with one monolayer (ML) gallium coverage are investigated. The thermodynamics of gallium cleaning are considered for a variety of different asymptotic products, and are found to be favorable in all cases. Physisorbed H atoms have very weak interactions with the Al 2 O 3 surface and can be removed easily by the Ga ML. Chemisorbed H atoms form stronger interactions with the surface Al atoms. Bonding energy analysis and departure simulations indicate, however, that chemisorbed H atoms can be effectively removed by the Ga ML. © 2013 Wiley Periodicals, Inc.