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

Electronic structure of uracil-like nucleobases adsorbed on Si(001) : uracil, thymine and 5-fluorouracil / E. Molteni, G. Onida, G. Cappellini. - In: THE EUROPEAN PHYSICAL JOURNAL. B, CONDENSED MATTER PHYSICS. - ISSN 1434-6028. - 89:4(2016 Apr 13), pp. 98.1-98.9. [10.1140/epjb/e2016-70011-1]

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

E. Molteni
Primo
;
G. Onida
Secondo
;
2016

Abstract

We study the electronic properties of the Si(001):Uracil, Si(001):Thymine, andSi(001):5-Fluorouracil systems, focusing on the Si dimer-bridging configuration withadsorption governed by carbonyl groups. While the overall structural and electronicproperties are similar, with small differences due to chemical substitutions, much largereffects on the surface band dispersion and bandgap show up as a function of the molecularorientation with respect to the surface. An off-normal orientation of the molecular planesis favored, showing larger bandgap and lower total energy than the upright position. Wealso analyze the localization of gap-edge occupied and unoccupied surface states.
Solid State and Materials; Condensed Matter Physics; Electronic, Optical and Magnetic Materials
Settore FIS/03 - Fisica della Materia
   NOXSS (X-ray Single Shots of Nano Objects) un approccio sperimentale e teorico integrato per la caratterizzazione strutturale di nano e micro oggetti (clusters, nanocristalli, biomolecole, virus, liposomi) utilizzando gli impulsi X ultrabrevi ed ultrabrillanti delle sorgenti free electron laser europee
   MINISTERO DELL'ISTRUZIONE E DEL MERITO
   2012Z3N9R9_001

   Nanoscience Foundries and Fine Analysis
   NFFA-Europe
   EUROPEAN COMMISSION
   H2020
   654360
13-apr-2016
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/387721
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