سال انتشار: ۱۳۹۰

محل انتشار: اولین همایش ملی نانومواد و نانو تکنولوژی

تعداد صفحات: ۷

نویسنده(ها):

M Faramarzi – Department of Chemistry, Islamic Azad University-Shahre Rey Branch
A. A. Salari – Department of Chemistry, Islamic Azad University-Shahre Rey Branch
M Noei – Department of Chemistry, Islamic Azad UniversityMahshahr Branch

چکیده:

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