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- W1910121259 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." @default.
- W1910121259 created "2016-06-24" @default.
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- W1910121259 date "2003-07-01" @default.
- W1910121259 modified "2023-09-26" @default.
- W1910121259 title "Structural, electronic, and magnetic properties of heterofullerene C48B12" @default.
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- W1910121259 doi "https://doi.org/10.1016/s0009-2614(03)00879-0" @default.
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