Doping the Buckminsterfullerene by Nitrogen Substitution (C54N6); a Density Functional Theory Study
کد مقاله : 1213-PHYSCHEM20
فرهاد غلام پور *1، حسین شیرانی ایل بیگی2، پیوند قنبرپور2
2هیئت علمی
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:
B3LYP/6-311+G; Fullerene; HOMO-LUMO gap; Stabilization Energy
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