@prefix dcat: <http://www.w3.org/ns/dcat#> .
@prefix dct: <http://purl.org/dc/terms/> .
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@prefix vcard: <http://www.w3.org/2006/vcard/ns#> .
@prefix xsd: <http://www.w3.org/2001/XMLSchema#> .

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              The fabrication of hybrid organic/inorganic semiconductor structures is the subject of a worldwide research e ffort due to possible applications in the fi eld of organic electronics. In particular, the (001) oriented silicon, reconstructed 2 x1, can be used as a template to graft ordered organic arrays via the reaction of molecular functionalities ( π bonds, amines etc.) with the surface silicon dangling bonds in ultra high vacuum (UHV) conditions. However, the most interesting molecular objects (dyes, molecular wires, actuators etc.) directly grafted on a semiconductor surface are multifunctional, which often leads to competitive reactions and subsequently to multiple adsorption geometries. The use of photoemission and X-ray absorption spectroscopy, combined with Density Functional Theory calculations of core excited states, has enabled the precise determination of adsorption geometries of four molecules, which display an amine function : ammonia, ethylenediamine, 1-4 diaminobutane and N,N,N',N' tetramethylethylenediamine (TMEDA). In the TMEDA case, an evolution of the adsorption modes, depending on the exposition and irradiation doses, has also been highlighted.
            """ ;
    dct:identifier "tel-00796706" ;
    dct:issued "2026-05-13T16:48:08.284546"^^xsd:dateTime ;
    dct:language "fr" ;
    dct:modified "2026-05-13T16:48:08.284552"^^xsd:dateTime ;
    dct:publisher <https://rec.harvest-normandie.data4citizen.com/organization/cce9db95-46d9-4dc2-84b6-764215d0a002> ;
    dct:title "Integrated approach \"electronic spectroscopies and ab-initio calulations of core excited states\" adsorption modes of ammonia and diamines on the Si(001)-2x1 surface" ;
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            vcard:fn "CCSD" ] ;
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    dcat:keyword "amines",
        "ammonia",
        "ammoniac",
        "chimtheochemical-sciencestheoretical-andor-physical-chemistry",
        "infoeu-reposemanticsdoctoralthesis",
        "near-edge-xray-absorption-fine-structure-spectroscopy-nexafs",
        "rayonnement-synchrotron",
        "silicon-surface",
        "simulation-de-structures-electroniques-dft",
        "simulation-of-electronic-structures-dft",
        "spectroscopie-dabsorption-x-nexafs",
        "spectroscopie-de-photo-emission-xps",
        "surface-de-silicium",
        "synchrotron-radiation",
        "theses",
        "x-ray-photoemission-spectroscopy-xps" ;
    dcat:landingPage <https://theses.hal.science/tel-00796706> .

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    dct:issued "2026-05-13T16:48:08.355465"^^xsd:dateTime ;
    dct:modified "2026-05-13T16:48:08.230349"^^xsd:dateTime ;
    dct:title "Integrated approach \"electronic spectroscopies and ab-initio calulations of core excited states\" adsorption modes of ammonia and diamines on the Si(001)-2x1 surface" ;
    dcat:accessURL <https://theses.hal.science/tel-00796706> .

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