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Quantum-mechanical study of the chemisorption of atomic and molecular oxygen on graphite clusters

โœ Scribed by Vincenzo Barone; Francesco Lelj; Ermelinda Iaconis; Francesc Illas; Nino Russo; Angels Jounou

Book ID
118146024
Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
462 KB
Volume
136
Category
Article
ISSN
0166-1280

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โœ Ole Swang; Knut Faegri Jr.; Odd Gropen; Ulf Wahlgren ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 618 KB

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 ( l e -E c p ) and all-electron calculations at the ab initio SCF and MCPF levels. Also, density functional calculations have been carried out