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Volumn 134, Issue 17, 2011, Pages

Fingerprints of the hydrogen bond in the photoemission spectra of croconic acid condensed phase: An x-ray photoelectron spectroscopy and ab-initio study

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; CONDENSED PHASE; CORE LEVELS; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; GW APPROXIMATION; HYDROGEN BOND NETWORKS; INTERMOLECULAR INTERACTIONS; LINE SHAPE; PHOTOEMISSION SPECTRA; THEORETICAL APPROACH;

EID: 79957451157     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3586813     Document Type: Article
Times cited : (30)

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    • In this case, the presence of LUMO above the substrate Fermi level at 0.6 eV, does not imply the possibility of charge transfer between the organic film and the substrate. This is because electrostatic screening has to be taken into account. For the C 1s core level it has been shown that, with increasing thickness of the organic layer, the electrostatic screening gives a shift of 0.9eV to higher binding energies. Therefore, at the organic-substrate interface, the LUMO is expected to be below the substrate Fermi level, excluding the possibility of charge transfer
    • In this case, the presence of LUMO above the substrate Fermi level at 0.6 eV, does not imply the possibility of charge transfer between the organic film and the substrate. This is because electrostatic screening has to be taken into account. For the C 1s core level it has been shown that, with increasing thickness of the organic layer, the electrostatic screening gives a shift of 0.9eV to higher binding energies. Therefore, at the organic-substrate interface, the LUMO is expected to be below the substrate Fermi level, excluding the possibility of charge transfer.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.