Structural, electronic and magnetic properties of heterofullerenes C48B12

Details Structural, electronic and magnetic properties of heterofullerenes C48B12 Structural, electronic and magnetic properties of heterofullerenes C48B12

2003-02-20

arxiv.org/abs/cond-mat/0302421v3

Chem.Phys.Lett. Vol.375, 445-451 (2003)

Physics

Condensed Matter

Materials Science

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

Scientific paper

10.1016/S0009-2614(03)00879-0

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.

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