Nano theoretical studies of NBO using quantum mechanics for C60 and C60CisPt structures

Fullerenes are a form of carbon atoms whose molecular architecture is arranged in a soccer ball like structure. Also known as buckyballs In this paper, we performed quantum mechanics calculations on structures of C60 and C60CisPt. The performed calculations are Opt and NBO. Structures modeling and their calculations were performed usingGaussian 03 program. Both structures were fully optimized at HF level of theory with lanl2DZ basis set in gas phase and H2O, CH3CH2OH,CHCl3and CCl4 solvents. Then we investigated electronic structure of these compounds using Natural Bond Orbital (NBO) analysis and compared theirresults together

کلیدواژه ها:

C60CisPt ، Natural Bond Orbital (NBO) ، Hartree-Fock (HF) ، C60