Molecular orbital investigation of chemisorption. II. Nitrogen on tungsten (100) surface

Journal Article · Sat Mar 01 04:00:00 EDT 1975 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.430715· OSTI ID:5000342

Anders, L W ^[1]; Hansen, R S; Bartell, L S

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1. Ames Lab., IA

The relative bonding energies of nitrogen chemisorbed at three symmetric sites on a W(100)surface, represented by finite arrays of tungsten atoms (L. W. Anders, R. S. Hansen, and L. S. Bartell, J. Chem. Phys. 59, 5277 (1973)) were obtained by means of the extended Huckel molecular orbital theory (EHMO). The preferred site for nitrogen chemisorption was found to be the five coordination number (5 CN) site or the fourfold site with a tungsten atom below four tungsten atoms surrounding the nitrogen atom. The 5p orbital repulsive energy, in the case of hydrogen chemisorption, could be adequately approximated by the sum over pairs of empirical exponential repulsive terms; in the case of nitrogen chemisorption, this same method was approximately 10% in error at the equilibrium bond distance, and repulsive energies were therefore obtained from calculations including tungsten 5p orbitals but with smaller arrays. (auth)

• OSTI ID: 5000342
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 62:5; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
360603 -- Materials-- Properties
ADSORPTION
BINDING ENERGY
CHEMICAL REACTIONS
CHEMISORPTION
CRYOGENIC FLUIDS
ELEMENTS
ENERGY
FLUIDS
METALS
MOLECULAR ORBITAL METHOD
NITROGEN
NONMETALS
REFRACTORY METALS
SEPARATION PROCESSES
SORPTION
SORPTIVE PROPERTIES
SURFACE PROPERTIES
TRANSITION ELEMENTS
TUNGSTEN