Doping the Buckminsterfullerene by Nitrogen Substitution (C54N6); a Density Functional Theory Study
محل انتشار: بیستمین کنفرانس شیمی فیزیک ایران (IPCC۲۰)
سال انتشار: 1396
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 375
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شناسه ملی سند علمی:
ISPTC20_129
تاریخ نمایه سازی: 2 تیر 1397
چکیده مقاله:
C60 and C54N6 fullerene was studied by Density Functional Theory DFT at the B3LYP/6-31G* level of theory. The structure parameters, vibrational frequencies, dipole moment, polarizability, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), used to understand the properties of the doped C54X6 (X = N) and fullerene C60. The obtained result indicates that the C-C bond length increases as a result of doping .The calculations show that the doped fullerene C54N6 is more thermal stability than other C60 fullerene. Also, the C54N6 fullerene has the lowest electronic energy. The minimal and the maximal values of bond lengths is correspond to C60 and C54N6 fullerenes, respectively. The highest HOMO-LUMO gap associated by C60 and the lowest HOMO-LUMO gap belongs to C54B6 fullerene. The higher total dipole moment value associated by fullerene doped nitrogen C54X6 (X = N).
کلیدواژه ها:
نویسندگان
Hossein Shirani Il Beigi
Young Researchers and Elites Club, Urmia Branch, Islamic Azad University, Urmia, Iran
Peyvand Ghanbarpour
Young Researchers and Elites Club, Urmia Branch, Islamic Azad University, Urmia, Iran
Farhad Gholampour
Department of Chemistry, Payame Noor University, P,O,Box ۱۹۳۹۵-۳۶۹۷,Tehran,Iran