University of Cagliari
Electronic structure of uracil-like nucleobases adsorbed on Si(001): uracil, thymine and 5-fluorouracil
MOLTENI, ELENA;CAPPELLINI, GIANCARLO
2016-01-01
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
Files in This Item:
| File | Size | Format | |
|---|---|---|---|
| epj_uracile.pdf Solo gestori archivio
Description: Articolo JPC
Type: versione editoriale
Size 1.56 MB
Format Adobe PDF
|
1.56 MB | Adobe PDF | & nbsp; View / Open Request a copy |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.