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Electronic structure of uracil-like nucleobases adsorbed on Si(001): uracil, thymine and 5-fluorouracil

Author

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  • Elena Molteni

    (European Theoretical Spectroscopy Facility (ETSF) and Department of Physics, Università degli Studi di Milano
    Università degli Studi di Cagliari, Cittadella Universitaria di Monserrato, S.P. Monserrato-Sestu Km. 0.700)

  • Giovanni Onida

    (European Theoretical Spectroscopy Facility (ETSF) and Department of Physics, Università degli Studi di Milano)

  • Giancarlo Cappellini

    (Università degli Studi di Cagliari, Cittadella Universitaria di Monserrato, S.P. Monserrato-Sestu Km. 0.700
    CNR-IOM SLACS Cagliari c/o Department of Physics, Università degli Studi di Cagliari, Cittadella Universitaria di Monserrato, S.P. Monserrato-Sestu Km. 0.700)

Abstract

We study the electronic properties of the Si(001):Uracil, Si(001):Thymine, and Si(001):5-Fluorouracil systems, focusing on the Si dimer-bridging configuration with adsorption governed by carbonyl groups. While the overall structural and electronic properties are similar, with small differences due to chemical substitutions, much larger effects on the surface band dispersion and bandgap show up as a function of the molecular orientation with respect to the surface. An off-normal orientation of the molecular planes is favored, showing larger bandgap and lower total energy than the upright position. We also analyze the localization of gap-edge occupied and unoccupied surface states.

Suggested Citation

  • Elena Molteni & Giovanni Onida & Giancarlo Cappellini, 2016. "Electronic structure of uracil-like nucleobases adsorbed on Si(001): uracil, thymine and 5-fluorouracil," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 89(4), pages 1-9, April.
    • Handle: RePEc:spr:eurphb:v:89:y:2016:i:4:d:10.1140_epjb_e2016-70011-1
    DOI: 10.1140/epjb/e2016-70011-1
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    Keywords

    Solid State and Materials;

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