Ab initio study of Solvent Effect on Zigzag (3, 0) Carbon Nanotube

In our current research, we have theoretically surveyed the solvent effects on values of Gibbs free energy, enthalpy, entropy and dipole moment in spread of solvents around Zigzag (3, 0) Carbon Nanotube. For this goal, The Quantum mechanic computations based on Hartree-Fock theory at the 3-21G level has been performed. Furthermore, we have compared obtained thermodynamic values in gas phase as well as various solvents when surround the Zigzag (3, 0) Carbon Nanotube. We gained the effects of various dielectric constants on Zigzag (3, 0) Carbon Nanotube with the Onsager self-consistent model reaction field (SCRF) by utilizing Hartree-Fock theory and also we gained the effects of temperature on thermodynamic values of Zigzag (3, 0) Carbon Nanotube in wide range of solvent dielectrics.