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Volumn 23, Issue 6, 2005, Pages 1487-1497

When seeing is not believing: Oxygen on Ag(111), a simple adsorption system?

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; CATALYSIS; PROBABILITY DENSITY FUNCTION; SCANNING TUNNELING MICROSCOPY; SILVER;

EID: 31144457509     PISSN: 07342101     EISSN: None     Source Type: Journal    
DOI: 10.1116/1.2049302     Document Type: Review
Times cited : (114)

References (66)
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    • Li, W.-X.1    Stampfl, C.2    Scheffler, M.3
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    • A preexponential of 1015 s-1 and the assumption of first order desorption kinetics was adopted from a prior more detailed analysis of O2 recombinative desorption from Ag(110), see M. Bowker, M. A. Barteau, and R. J. Madix, Surf. Sci. 92, 528 (1980).
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    • The STM image simulations were performed with a Green's function based scattering formalism based on a Hückel-type Hamiltonian [see, for example, M.-L. Bocquet, J. Cerda, and P. Sautet, Phys. Rev. B 59, 15437 (1999)] with experimental or estimated Ag-Ag and O-Ag distances.
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    • All new DFT calculations reported here have been performed with the CASTEP code [M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992)] in periodic supercells within the plane-wave pseudopotential formalism. Ultrasoft pseudopotentials and the Perdew-Burke-Ernzerhof (Ref.) generalized gradient approximation have been used, unless otherwise stated. A p (4×4) unit cell has been used throughout with a rather dense 4×4×1 Monkhorst-Pack k -point mesh. Unless otherwise stated, energies reported refer to adsorption on three layer Ag(111) slabs. Several test calculations with seven layer thick Ag (111) slabs indicate that none of the conclusions reached are altered by our use of such thin Ag slabs (see Tables). During structure optimizations the top layer of Ag atoms as well as the oxide overlayer atoms were allowed to fully relax while the bottom two (or six) layers were fixed.
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    • Payne, M.C.1    Teter, M.P.2    Allan, D.C.3    Arias, T.A.4    Joannopoulos, J.D.5
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    • With the current computational setup we calculate the heat of formation of bulk Ag2 O (T=0 K, P=0) to be 0.30 eV. The experimental value for the standard enthalpy of formation of Ag2 O is 0.32 eV [Handbook of Chemistry and Physics, 76th ed., edited by, D. R. Lide, (CRC Press, Boca Raton, FL, 1995)].
    • (1995) Handbook of Chemistry and Physics
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    • Following the procedure introduced in Ref., the core level shifts for each atom were computed by comparing the total energy of the ground-state to calculations with an "impurity" atom. The impurity atom was an atom with a core hole in its pseudopotential. For the Ag pseudopotential, where a valuable comparison to experiment can be made, we calculate a difference of 0.5 eV between the Ag 3d binding energies in bulk Ag and bulk Ag2 O in agreement with experiment. A detailed discussion on this approach for calculating core level shifts and its successful application to the adsorption of CO on Rh(111) can be found in: M. Birgersson, C.-O. Almbladh, M. Borg, and J. N. Andersen, Phys. Rev. B 67, 045402 (2003).
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.