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Chemisorption of hydrogen and oxygen atoms on a cobalt surface: A quantum chemical cluster model study
Author(s) -
Swang Ole,
Faegri Knut,
Gropen Odd,
Wahlgren Ulf
Publication year - 1996
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1996)57:1<105::aid-qua12>3.0.co;2-7
Subject(s) - chemisorption , cobalt , chemistry , nickel , cluster (spacecraft) , hydrogen , ab initio , oxygen , density functional theory , atomic physics , hydrogen atom , atom (system on chip) , computational chemistry , chemical physics , inorganic chemistry , adsorption , physics , organic chemistry , computer science , programming language , alkyl , embedded system
The chemisorption of atomic hydrogen and oxygen on a cobalt surface has been studied on a five‐atom cluster model using one‐electron effective core potential (1 e − ECP) and all‐electron calculations at the ab initio SCF and MCPF levels. Also, density functional calculations have been carried out. The different approaches are evaluated. The 1 e − ECP has been compared to similar ECPS for nickel and copper. Our results indicate that this approach is valid also for cobalt. Different contributions to the cluster‐adsorbate bonding energy are discussed. © 1996 John Wiley & Sons, Inc.