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Volumn 115, Issue 30, 2011, Pages 14869-14875

Adsorption and reaction of terephthaloyl chloride on Ag(111): X-ray photoelectron spectroscopy and density functional theory investigations

Author keywords

[No Author keywords available]

Indexed keywords

ADSORBATE-SUBSTRATE INTERACTIONS; ADSORPTION AND REACTIONS; AG SUBSTRATE; AG(111) SURFACE; C ATOMS; CHLORINE ATOM; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT CALCULATION; MOLECULAR FRAGMENTS; MULTILAYER DESORPTION; P-PHENYLENE; ROOM TEMPERATURE; TEREPHTHALOYL CHLORIDE;

EID: 79961094502     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp2033017     Document Type: Article
Times cited : (4)

References (42)
  • 19
    • 0003961173 scopus 로고
    • version 4.6; Institut für Materialphysik, Universität Wien: Vienna, since.
    • Kresse, G.; Hafner, J. Vienna Ab Initio Simulation Package (VASP), version 4.6; Institut für Materialphysik, Universität Wien: Vienna, since 1991; www.vasp.at.
    • (1991) Vienna Ab Initio Simulation Package (VASP)
    • Kresse, G.1    Hafner, J.2
  • 24
  • 26
    • 79961083236 scopus 로고    scopus 로고
    • -1 is only appropriate for small, for example, diatomic, molecules. Large molecules have often much higher frequency factors because of the substantial entropy gain in the transition state (cf. refs 24, 36, and 37).
    • -1 is only appropriate for small, for example, diatomic, molecules. Large molecules have often much higher frequency factors because of the substantial entropy gain in the transition state (cf. refs 24, 36, and 37).
  • 27
    • 79961060583 scopus 로고    scopus 로고
    • For example, previous DFT calculations for benzene and naphthalene on Pt(111) predicted adsorption energies that were only approximately 50% of the experimental values. (38-40)
    • For example, previous DFT calculations for benzene and naphthalene on Pt(111) predicted adsorption energies that were only approximately 50% of the experimental values. (38-40)
  • 29
    • 79961099533 scopus 로고    scopus 로고
    • Considering the changes in the absolute and relative intensities of the two components, it is concluded that this intensity redistribution cannot be explained by the multilayer desorption alone.
    • Considering the changes in the absolute and relative intensities of the two components, it is concluded that this intensity redistribution cannot be explained by the multilayer desorption alone.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.