Interaction of Pyrimidine Nucleobases with Silicon Carbide Nanotube: Effect of Functionalization on Stability and Solvation

Abstract

This study is about Complexes of Li doped silicon carbide nanotube with Thymine and Cytosine in<br />gas phase and aqueous solutions. Li doped silicon carbide nanotube and its pyrimidine nucleobase<br />compounds were first modeled by Quantum mechanical calculations in gas phase and in water.<br />Calculated binding energies indicated the stronger ability of thymine to functionalize silicon carbide<br />nanotube than Cytosine. After that, Monte Carlo simulation and Free Energy Perturbation method<br />was utilized to calculate solvation free energies and complexation free energies to evaluate solvation<br />behavior and stability of the related structures. The results indicated that Li doped silicon carbide<br />nanotube-thymine has more stability in water.