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 two 11B nuclear magnetic resonance (NMR) spectral signals of C48B12 are characterized. The average second 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 non-linearities.
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy
- Physical and Theoretical Chemistry