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

Elena Molteni (), Giovanni Onida and Giancarlo Cappellini
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Elena Molteni: European Theoretical Spectroscopy Facility (ETSF) and Department of Physics, Università degli Studi di Milano
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

The European Physical Journal B: Condensed Matter and Complex Systems, 2016, vol. 89, issue 4, 1-9

Abstract: 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.

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2016
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DOI: 10.1140/epjb/e2016-70011-1

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