Interaction of Nucleic Acid Bases with the Au(111) Surface (Articolo in rivista)

Type
Label
  • Interaction of Nucleic Acid Bases with the Au(111) Surface (Articolo in rivista) (literal)
Anno
  • 2013-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/ct4002416 (literal)
Alternative label
  • Rosa, Marta; Corni, Stefano; Di Felice, Rosa (2013)
    Interaction of Nucleic Acid Bases with the Au(111) Surface
    in Journal of chemical theory and computation
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Rosa, Marta; Corni, Stefano; Di Felice, Rosa (literal)
Pagina inizio
  • 4552 (literal)
Pagina fine
  • 4561 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 9 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 10 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 10 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Consiglio Nazionale delle Ricerche (CNR) NANO; Universita di Modena e Reggio Emilia (literal)
Titolo
  • Interaction of Nucleic Acid Bases with the Au(111) Surface (literal)
Abstract
  • The fate of an individual DNA molecule when it is deposited on a hard inorganic surface in a \"dry\" environment is unknown, while it is a crucial determinant for nanotechnology applications of nucleic acids. In the absence of experimental approaches that are able to unravel the three-dimensional atomic structure of the target system, here we tackle the first step toward a computational solution of the problem. By using first-principles quantum mechanical calculations of the four nucleobases on the Au(111) surface, we present results for the geometries, energetics, and electronic structure, in view of developing a force field that will enable classical simulations of DNA on Au(111) to investigate the structural modifications of the duplex in these non-native conditions. We fully characterize each system at the individual level. We find that van der Waals interactions are crucial for a correct description of the geometry and energetics. However, the mechanism of adsorption is well beyond pure dispersion interactions. Indeed, we find charge sharing between the substrate and the adsorbate, the formation of hybrid orbitals, and even bonding orbitals. Yet, this molecule surface association is qualitatively distinct from the thiol adsorption mechanism: we discuss such differences and also the relation to the adsorption mechanism of pure aromatic molecules. (literal)
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