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