Electronic Properties of Group V Substituted Fullerene: DFT Approach
نویسندگان
چکیده
C59-X (X= C, N, P, As and Sb) was studied by Density Functional Theory DFT at the B3LYP/3-21G** level. Group V elements have been selected to be substituted in the fullerene-C60 cage in order to show the effect of such substations upon structural and electronic properties of the studied molecules. It is found that elements of Group V doped C60 have an electronic structure similar to those of n-type semiconductor. The electronic structure of electron donor (Group V-doped) of the C60 molecules demonstrates the possibility of using these systems in electronic applications as many properties as HOMO–LUMO gaps can be controlled by the appropriate substitution. At the same level of theory the effect of water, methanol, heptanes and acetonitrile upon C60, was studied in terms of geometry, HOMO/LUMO energy and total dipole moment. No changes in the calculated parameters were regarded as a result of solvents.
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