Abstract
AbstractWe present a systematic study on structural, electronic, optical properties of C30 fullerene and its six doped counterparts, C10X10Y10 (where, X=B, Al and Y=N, P, As) based on density functional theory calculation. All the fullerenes are energetically stable with cohesive energy per atom ranging from −5 to −8 eV. Chemical reactivity parameters are significantly enhanced due to doping. Further, nonlinear optics reveal that dopants bring remarkable change in polarizability and first hyperpolarizability of C30 derivatives. This work ensures the important implementations of these systems in nonlinear optics as well as for designing optical protective materials. Finally, the electronic absorption spectra predict the possibility of using C30 and heterofullerenes as photocatalyst in the visible region and UV light protection material in the UV region.
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