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Volumn 114, Issue 6, 2010, Pages 2677-2684

Simultaneously understanding the geometric and electronic structure of anthraceneselenolate on Au(111): A combined theoretical and experimental study

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; MOLECULES; ORGANIC POLYMERS; SELF ASSEMBLED MONOLAYERS; ULTRAVIOLET PHOTOELECTRON SPECTROSCOPY; WORK FUNCTION;

EID: 77249131757     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp9102756     Document Type: Article
Times cited : (33)

References (79)
  • 58
    • 77249164502 scopus 로고    scopus 로고
    • In this context, one, however, has to keep in mind that this does not exactly reflect the experimental observation, due to the deviations in level alignment between theory and experiment resulting from the underestimation of the energy gap by GGA based DFT discussed in more detail when comparing the experimental UPS spectrum and the calculated density of states
    • In this context, one, however, has to keep in mind that this does not exactly reflect the experimental observation, due to the deviations in level alignment between theory and experiment resulting from the underestimation of the energy gap by GGA based DFT discussed in more detail when comparing the experimental UPS spectrum and the calculated density of states.
  • 61
    • 77249146377 scopus 로고    scopus 로고
    • The mirror domain of motif A, where the backbones are tilted in the opposite way relative to the Se-C bond, is not exactly symmetry equivalent to motif A due to the ABC stacking along the Au[111] direction. Since the differences are found only in the second Au row, which is found to have an only minor impact on the SAM-adsorption energetics (compare, for example, the very small differences in fcc and hcp docking sites), this motif will not be separately considered here
    • The mirror domain of motif A, where the backbones are tilted in the opposite way relative to the Se-C bond, is not exactly symmetry equivalent to motif A due to the ABC stacking along the Au[111] direction. Since the differences are found only in the second Au row, which is found to have an only minor impact on the SAM-adsorption energetics (compare, for example, the very small differences in fcc and hcp docking sites), this motif will not be separately considered here.
  • 65
    • 77249166036 scopus 로고    scopus 로고
    • 19 which is a reasonable assumption considering the possible packing arrangements shown in Figure 1. An analytical relationship between the resulting tilt angle and the molecular twist angle has been derived for the symmetric case (i.e. a herringbone arrangement) in ref 19
    • 19 which is a reasonable assumption considering the possible packing arrangements shown in Figure 1. An analytical relationship between the resulting tilt angle and the molecular twist angle has been derived for the symmetric case (i.e., a herringbone arrangement) in ref 19.
  • 67
    • 77249108805 scopus 로고    scopus 로고
    • In this context, we note that because of the molecular tilt relative to the surface sample normal, the STM data provide only a 2D projection of the aromatic backbone planes which can differ slightly from the true herringbone angle
    • In this context, we note that because of the molecular tilt relative to the surface sample normal, the STM data provide only a 2D projection of the aromatic backbone planes which can differ slightly from the true herringbone angle.
  • 69
    • 45749115036 scopus 로고    scopus 로고
    • BD has no impact on the net work-function change as explicitly shown in
    • BD has no impact on the net work-function change as explicitly shown in: Heimel, G.; Romaner, L.; Zojer, E.; Brédas, J. L. Proc. SPIE 2008, 6999, 699919.
    • (2008) Proc. SPIE , vol.6999 , pp. 699919
    • Heimel, G.1    Romaner, L.2    Zojer, E.3    Brédas, J.L.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.