Structural, electronic and magnetic properties of heterofullerenes C48B12

Abstract

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