Doping fullerene by Boron Substitution; a Theoretical Study

سال انتشار: 1396
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 348

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شناسه ملی سند علمی:

ISPTC20_150

تاریخ نمایه سازی: 2 تیر 1397

چکیده مقاله:

C60, and C54B6 fullerene was studied by Density Functional Theory DFT at the B3LYP/6-31G* level of theory. Thestructure 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 = B) andfullerene C60. The obtained result indicates that the C-C bond length increases as a result of doping .The calculations showthat the doped fullerene C54B6 is more thermal stability than C60 fullerene. The minimal and the maximal values of bondlengths is correspond to C60 and C54B6 fullerenes, respectively. The highest HOMO-LUMO gap associated by C60 and thelowest HOMO-LUMO gap belongs to C54B6 fullerene

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نویسندگان

Hossein Shirani Beigi

Depatmernt of Chemistry, Nazhand Higher Education Institute,Urmia, ۵۷۱۹۸۸۳۸۹۶, Iran

Peyvand Ghanbarpour

Young Researchers and Elites Club, Urmia Branch, Islamic Azad University, Urmia, Iran

Sepideh Bibak

Depatmernt of Chemistry, Nazhand Higher Education Institute,Urmia, ۵۷۱۹۸۸۳۸۹۶, Iran