Ab initio study of a CO monolayer adsorbed on the (101̄0) surface of ZnO

Journal of Chemical Physics

Volumn 104, Issue 9, 1996, Pages 3348-3351

  Jaffe, John E ^a   Hess, Anthony C ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001168766     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.471097     Document Type: Article

References (13)

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3. R. Dovesi, V. R. Saunders, and C. Roetti, CRYSTAL92 User Documentation (University of Torino and Daresbury Laboratory, 1992).
4. J. E. Jaffe and A. C. Hess, Phys. Rev. B 48, 7903 (1993).
5. J. E. Jaffe, N. M. Harrison, and A. C. Hess, Phys. Rev. B 49, 11 153 (1994).
6. The uncertainties in the calculated geometric parameters were roughly 0.02 Å, 0.05°, 0.1°, and 0.001 Å for d, θ, φ, and b, respectively.
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11. M. J. Sayers, M. R. McClellen, R. R. Gay, E. I. Solomon, and F. R. McFeely, Chem. Phys. Lett. 75, 575 (1980).
12. We emphasize that the small charge transfers seen in our calculation are not due to electron transfer into previously unoccupied molecular orbitals, which would have resulted in increased antibonding character and a weaker molecular bond; rather, the transfers seen in the Mulliken count result from rehybridization of the molecular basis components when they mix with orbitals centered on the surface atoms.
13. A. B. Anderson and J. A. Nichols, J. Am. Chem. Soc. 108, 1385 (1986); their work uses a form of the extended Hückel model Hamiltonian.