Structural, electronic and magnetic properties of heterofullerenes C48B12

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 ${\rm C}{48}{\rm B}{12}$areassigned\mathrm{.}Eight$^{13}$Cand2$^{11}$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 ${\rm C}{48}{\rm B}{12}$isabout180${\rm C}_{60}$. 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.