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Volumn 310, Issue 5755, 2005, Pages 1790-1793

Chemistry: Real-time observation of molecular motion on a surface

Author keywords

[No Author keywords available]

Indexed keywords

COBALT COMPOUNDS; DIFFUSION; PLATINUM; PROBABILITY DENSITY FUNCTION; SPECTROSCOPIC ANALYSIS; VIBRATION MEASUREMENT;

EID: 29144454987     PISSN: 00368075     EISSN: 10959203     Source Type: Journal    
DOI: 10.1126/science.1120693     Document Type: Article
Times cited : (164)

References (33)
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    • M. Bonn et al., Science 285, 1042 (1999).
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  • 16
    • 29144472561 scopus 로고    scopus 로고
    • note
    • -8 mbar to keep a constant surface coverage.
  • 17
    • 29144431841 scopus 로고    scopus 로고
    • note
    • Structures and binding energies were calculated with the Vienna Ab-initio Simulation Package (VASP) (see http://cms.mpi.univie.ac.at/vasp/). VASP is a plane wave-based density functional code employing the projector augmented wave method (30). The surface was modeled by a 19-layer slab in a 4 × 1 cell containing four atoms per layer, sampled by a grid of (3 × 2 × 1) k points. A cutoff energy for the expansion of the plane waves of 400 eV was found to be sufficient for an accurate description. For exchange and correlation contributions, generalized gradient corrections according to Perdew et al. (31) were applied. Pathways and activation energies for diffusion of CO were determined with the nudged elastic band method (32).
  • 26
    • 29144452324 scopus 로고    scopus 로고
    • note
    • The width of the Gaussian determines the rise time of the signal and corresponds to the rate of adsorbate heating; the exponential decay is caused by adsorbate cooling. Both are determined by the coupling time. Because cooling is the slowest process, the exponential time scale is the largest of the two, and thus provides an upper limit for the time scale on which adsorbate motion occurs.
  • 27
    • 29144442653 scopus 로고    scopus 로고
    • note
    • -1.
  • 29
    • 0000750389 scopus 로고
    • J. T. Yates et al., Science 255, 1397 (1992).
    • (1992) Science , vol.255 , pp. 1397
    • Yates, J.T.1
  • 33
    • 29144512981 scopus 로고    scopus 로고
    • note
    • This work is part of the research program of FOM, which is financially supported by the Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.