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Volumn 105, Issue 18, 2001, Pages 4018-4025

The CO/Pt(111) Puzzle a

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; GENERALIZED-GRADIENT EXCHANGE-CORRELATION POTENTIAL; LOCAL DENSITY APPROXIMATION;

EID: 0035837035     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp002302t     Document Type: Article
Times cited : (687)

References (84)
  • 7
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    • Ziesche, P., Eschrig, H., Eds.; Akademie Verlag: Berlin, Perdew, J. P.; Wang, Y. Unpublished.
    • Perdew, J. P. In Electronic Structure of Solids '91; Ziesche, P., Eschrig, H., Eds.; Akademie Verlag: Berlin, 1991. Perdew, J. P.; Wang, Y. Unpublished.
    • (1991) Electronic Structure of Solids '91
    • Perdew, J.P.1
  • 25
    • 85081430776 scopus 로고    scopus 로고
    • Private communication.
    • Gambardella, P. Private communication.
    • Gambardella, P.1
  • 35
    • 0033687883 scopus 로고    scopus 로고
    • Lynch, M.; Hu, P. Surf. Sei. 2000,458,1. However, several unusual site-preference energies reported in this article suggest poor convergence of the results and, more specifically, that it is insufficient to employ only a 2 × 2 surface brillouin zone sample with a primitive p(2 × 2) cell and a three-layer Pt(111) slab. For example. Lynch and Hu predict a surprisingly strong preference, 0.09 eV, for p(2 × 2)-CO/Pt(111) binding at the hep site rather than the fee and a surprisingly small binding energy difference, namely zero, between the fee site and the bridge. With the same parameters, VASP-USP calculations (see section IVA) yield a 0.08 eV preference for the hep over the fee site, similar to Lynch and Hu's result. But the same method instead predicts a 0.01 eV preference for the fee hollow when one uses a larger (rectangular, 2 × 2√3) supercell and a finer, 6 × 4 SBZ sample, adsorbing the CO's on a 6-layer slab. [Well-converged VASP-USP calculations also predict a 0.01 eV fee preference for c(4 × 2)-CO/ Pt(111).] Regarding the fee vs bridge preference, Dacapo results (see section IVB) for the p(2 × 2) structure favor the fee site by 0.04 eV. For 1/3 ML CO, FP-LAPW energies (see section IVC) for the √3 × V3-R30° structure imply preferences of 0.01 and 0.03 eV for the fee hollow relative to the hep and bridge sites. Thus there is little room for doubt concerning the signs and magnitudes of CO's site preferences on Pt(111), within the GGA.
    • (2000) Surf. Sei. , vol.458 , pp. 1
    • Lynch, M.1    Hu, P.2
  • 37
    • 27744460065 scopus 로고
    • 1994, B49,14251.
    • (1994) Phys. Rev. , vol.B49 , pp. 14251
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    • 3042945749 scopus 로고
    • Appl. Phys. 1993, A57, 499.
    • (1993) Appl. Phys. , vol.A57 , pp. 499
  • 84
    • 85081423822 scopus 로고
    • Thesis, Osnabrück
    • Schwarz, E. W. Thesis, Osnabrück, 1983.
    • (1983)
    • Schwarz, E.W.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.