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

• Published in: Physics letters. A Vol. 380; no. 25-26; pp. 2160 - 2166
• Main Authors: Kouchaki, Alireza, Gülseren, Oğuz, Hadipour, Nasser, Mirzaei, Mahmoud
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 03.06.2016
• Subjects: Covalent bonds; Decoration; Density functional theory; Fluorouracil; Fullerene; Nanoparticles; Optimization; Silicon carbide; Solid state physics; Tautomers; Fullerene; Density functional theory; Silicon carbide; Fluorouracil
• ISSN: 0375-9601; 1873-2429
• DOI: 10.1016/j.physleta.2016.04.037

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. •Possibilities of interaction between fluorouracil and silicon carbides have been recognized.•Possibilities for covalent and non-covalent interactions have been indicated.•Detections of tautomeric structures have been investigated.