interaction of pyrimidine nucleobases with silicon carbide nanotube: effect of functionalization on stability and solvation

this study is about complexes of li doped silicon carbide nanotube with thymine and cytosine ingas phase and aqueous solutions. li doped silicon carbide nanotube and its pyrimidine nucleobasecompounds 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 carbidenanotube than cytosine. after that, monte carlo simulation and free energy perturbation methodwas utilized to calculate solvation free energies and complexation free energies to evaluate solvationbehavior and stability of the related structures. the results indicated that li doped silicon carbidenanotube-thymine has more stability in water.