Doping fullerene by Boron Substitution; a Theoretical Study
کد مقاله : 1315-PHYSCHEM20
نویسندگان:
سپیده بی باک *
چکیده مقاله:
C60, and C54B6 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 = B) 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 C54B6 is more thermal stability than C60 fullerene. The minimal and the maximal values of bond lengths is correspond to C60 and C54B6 fullerenes, respectively. The highest HOMO-LUMO gap associated by C60 and the lowest HOMO-LUMO gap belongs to C54B6 fullerene
کلیدواژه ها:
B3LYP/6-311+G; Fullerene; HOMO-LUMO gap
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