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Physical Chemistry Chemical Physics
Volumn 13, Issue 20, 2011, Pages 9747-9760
Electronic structure of pyridine-based SAMs on flat Au(111) surfaces: Extended charge rearrangements and Fermi level pinning
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EID: 79955592735     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/c0cp02168g     Document Type: Article
Times cited : (30)
References (97)
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    • Note that the resulting incorrect description of the charge transfer can under certain circumstances also result in an incorrect value for the charging-induced shifts of the orbital energies. For isolated molecules, this effect can be very large,31 although in the SAM its impact will be mediated by the very different far-field arising from collective effects, that has been discussed by Natan et al.30
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    • The only complication in the case of PTCDA is that there the neglect of van der Waals interactions results in a non-bonded situation and agreement with experiment is found only, when the adsorbate layer is put to the experimental adsorption distance
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    • Due to the steric restriction by the two H atoms bonded to the C atoms next to the N atom, the molecular axes can primarily tilt along the direction that is perpendicular to the molecular plane. In this respect, pyridines differ from SAMs docked, e.g., via thiolates or isocyanides. Those docking groups separate the molecular backbone farther from the substrate, giving the molecules more freedom to tilt
    • K. Hummer P. Puschnig C. Ambrosch-Draxl Phys. Rev. B: Condens. Matter Mater. Phys. 2003 67 184105
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    • In the more extended systems, the relative ordering of the rather localized σ- and more delocalized π-orbitals, however, needs to be taken with a grain of salt, as the self-interaction error (cf. Methodology section) will affect the two types of orbitals differently due to their different degree of localization 80 There the HOMO arises from an overlap of the two highest σ-orbitals One of the reasons, why this peak is so weak is that the corresponding states are very delocalized and, thus, extend to far above the substituent groups (cf., discussion in the ESI). As a consequence, they are not fully captured in the scheme that calculates projected densities of states in the VASP program. (For comparison, see the total DOS in Figure S7b in the ESI.)
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    • Wang, L.J.1    Rangger, G.M.2    Romaner, L.3    Heimel, G.4    Buko, T.5    Ma, Z.Y.6    Li, Q.K.7    Shuai, Z.8    Zojer, E.9
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    • In this context it should be noted that Bilić et al. described the pyridine-Au binding as "dispersive in nature, with significant contributions from the charge polarization effects but minimal contributions from charge transfer and covalent bonding"40
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    • LUPS in a pinned system is, of course, also influenced by the chosen broading of the DOS
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    • Hoffmann, R.1

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.