Structural, electronic and magnetic properties of heterofullerenes C48B12

Abstract

Bonding, electric (hyper)polarizability, vibrational and magnetic properties of heterofullerene ${\mathrm{C}}_{48}{\mathrm{B}}_{12}$ are studied by first-principles calculations. Infrared- and Raman-active vibrational frequencies of ${\mathrm{C}}_{48}{\mathrm{B}}_{12}$ are assigned. Eight ${}^{13}$C and 2 ${}^{11}$B NMR spectral signals of ${\mathrm{C}}_{48}{\mathrm{B}}_{12}$ are characterized. The first-order hyperpolarizability in ${\mathrm{C}}_{48}{\mathrm{B}}_{12}$ is zero because of the inversion symmetry. The average second-order hyperpolarizability of ${\mathrm{C}}_{48}{\mathrm{B}}_{12}$ is about 180% larger than that of ${\mathrm{C}}_{60}$. Our results suggest that ${\mathrm{C}}_{48}{\mathrm{B}}_{12}$ is also a candidate for photonic and optical limiting applications because of the enhanced third-order optical nonlinearities.

6 pages, 3 figures, submitted to Chem.Phys.Lett