Relaxations of fluorouracil tautomers by decorations of fullerene-like SiCs: DFT studies

Date
2016-06
Authors
Kouchaki, A.
Gülseren, O.
Hadipour, N.
Mirzaei, M.
Advisor
Supervisor
Co-Advisor
Co-Supervisor
Instructor
Source Title
Physics Letters, Section A: General, Atomic and Solid State Physics
Print ISSN
0375-9601
Electronic ISSN
Publisher
Elsevier
Volume
380
Issue
25-26
Pages
2160 - 2166
Language
English
Type
Article
Journal Title
Journal ISSN
Volume Title
Series
Abstract

Decorations of silicon carbide (SiC) fullerene-like nanoparticles by fluorouracil (FU) and its tautomers are investigated through density functional theory (DFT) calculations. Two models of fullerene-like particles including Si12C8 and Si8C12 are constructed to be counterparts of decorated hybrid structures, FU@Si12C8 and FU@Si8C12, respectively. The initial models including original FU and tautomeric structures and SiC nanoparticles are individually optimized and then combined for further optimizations in the hybrid forms. Covalent bonds are observed for FU@Si12C8 hybrids, whereas non-covalent interactions are seen for FU@Si8C12 ones. The obtained properties indicated that Si12C8 model could be considered as a better counterpart for interactions with FU structures than Si8C12 model. The results also showed significant effects of interactions on the properties of atoms close to the interacting regions in nanoparticles. Finally, the tautomeric structures show different behaviors in interactions with SiC nanoparticles, in which the SiC nanoparticles could be employed to detect the situations of tautomeric processes for FU structures.

Course
Other identifiers
Book Title
Keywords
Density functional theory, Fluorouracil, Fullerene, Silicon carbide
Citation
Published Version (Please cite this version)