Competitive chemisorption of bifunctional carboxylic acids on H:Si(100): A first-principles study (Articolo in rivista)

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Label
  • Competitive chemisorption of bifunctional carboxylic acids on H:Si(100): A first-principles study (Articolo in rivista) (literal)
Anno
  • 2008-01-01T00:00:00+01:00 (literal)
Alternative label
  • Cucinotta, CS; Ruini, A; Molinari, E; Pignedoli, CA; Catellani, A; Caldas, MJ (2008)
    Competitive chemisorption of bifunctional carboxylic acids on H:Si(100): A first-principles study
    in Journal of physical chemistry. C
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Cucinotta, CS; Ruini, A; Molinari, E; Pignedoli, CA; Catellani, A; Caldas, MJ (literal)
Pagina inizio
  • 10167 (literal)
Pagina fine
  • 10175 (literal)
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  • 112 (literal)
Rivista
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  • In: Journal of Physical Chemistry C, vol. 112 (27) pp. 10167 - 10175. American Chemical Society, 2008. (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • \"Univ Modena & Reggio Emilia, CNR INFM Natl Ctr NanoStruct & BioSyst Surfaces S, I-41100 Modena, Italy; Univ Modena & Reggio Emilia, Dipartimento Fis, I-41100 Modena, Italy; [Pignedoli, Carlo A.] IBM Res Corp, Zurich Res Lab, CH-8803 Ruschlikon, Switzerland; [Catellani, Alessandra] CNR IMEM, I-43010 Parma, Italy; [Caldas, Marilia J.] Univ Sao Paulo, Inst Fis, BR-05508900 Sao Paulo, Brazil (literal)
Titolo
  • Competitive chemisorption of bifunctional carboxylic acids on H:Si(100): A first-principles study (literal)
Abstract
  • We investigate competitive chemisorption processes of bifunctional alpha-carboxy omega-alkenes and omega-alkynes on fully hydrogenated H:Si(100), using first-principles density functional theory, in extended surface simulations. We study the structural properties and quantify the energetics and activation barriers, analyzing the reaction paths. Our results reveal that, if the plain, unactivated chemisorption reaction is always achieved through high barriers, once realized the configurations are very stable, ensuring robustness and reliability of the functionalized interface. We identify the conditions where disordered configurations are more likely to arise, with both functionalities offered at the free surface. For all stable configurations, a thorough analysis of the electronic properties and the extent of hybridization in the functionalized interface allows us to identify promising candidates for applications in molecular electronics. (literal)
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