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Structural, electronic and magnetic properties of heterofullerenes C48B12

Rui-Hua Xie·Lasse Jensen·Garnett W. Bryant·Jijun Zhao·Vedene H. Smith Jr
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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.

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Rui-Hua Xie, Lasse Jensen, Garnett W. Bryant, Jijun Zhao, Vedene H. Smith Jr. 2003-04-15. Structural, electronic and magnetic properties of heterofullerenes C48B12. https://doi.org/10.1016/s0009-2614(03)00879-0

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