DFT studies of CNT–functionalized uracil-acetate hybrids

• Hybridizations of uracil acetate and CNTs are investigated.
• Electronic and structural properties of molecular functionalized CNTs are investigated.
• Different properties regarding methylated or charged uracil acetate are observed.

Calculations based on density functional theory (DFT) have been performed to investigate the stabilities and properties of hybrid structures consisting of a molecular carbon nanotube (CNT) and uracil acetate (UA) counterparts. The investigated models have been relaxed to minimum energy structures and then various physical properties and nuclear magnetic resonance (NMR) properties have been evaluated. The results indicated the effects of functionalized CNT on the properties of hybrids through comparing the results of hybrids and individual structures. The oxygen atoms of uracil counterparts have been seen as the detection points of properties for the CNT–UA hybrids.

The molecular functionalizations of a representative CNT by different forms of uracil-acetates have been investigated through DFT calculations.Figure optionsDownload as PowerPoint slide