Structural, electronic and magnetic properties of heterofullerenes C48B12

TL;DR

This study uses first-principles calculations to analyze the bonding, vibrational, electronic, and magnetic properties of heterofullerene C48B12, revealing its potential for photonic applications due to enhanced nonlinear optical properties.

Contribution

It provides detailed theoretical insights into C48B12's properties, including vibrational spectra and hyperpolarizability, highlighting its suitability for optical limiting applications.

Findings

Vibrational frequencies assigned for C48B12.

Hyperpolarizability of C48B12 is significantly larger than C60.

C48B12 shows potential for photonic and optical limiting applications.

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.