Structural, electronic, and magnetic properties of heterofullerene C48B12

Bonding, electric (hyper)polarizability, vibrational and magnetic properties of heterofullerene C48B12 are studied by first-principles calculations. Infrared- and Raman-active vibrational frequencies of C48B12 are assigned. Eight 13C and 2 11B nuclear magnetic resonance (NMR) spectral signals of C48B12 are characterized. The average second-order hyperpolarizability of C48B12 is about 180% larger than that of C60. Our results suggest that C48B12 is a candidate for photonic and optical limiting applications because of the enhanced third-order optical nonlinearities