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Structural, Electronic, and Magnetic Properties of Heterofullerene C48B12

Published

Author(s)

Rui-Hua Xie, L Jensen, Garnett W. Bryant, J Zhao, V H. Smith

Abstract

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 lines of C48B12 are characterized. The average second hyperpolarizability in 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 nonlinearities.
Proceedings Title
Modeling of Casting, Welding and Advanced Solidification Processes, International Conference | 10th | | TMS
Conference Dates
May 1, 2003
Conference Title
Modeling of Casting Welding and Advanced Solidification Processes

Keywords

ab initio, C<sub>48</sub>B<sub>12</sub>, DFT, heterofullerene, hyperpolarizability, infrared, polarizability, Raman

Citation

Xie, R. , Jensen, L. , Bryant, G. , Zhao, J. and Smith, V. (2003), Structural, Electronic, and Magnetic Properties of Heterofullerene C<sub>48</sub>B<sub>12</sub>, Modeling of Casting, Welding and Advanced Solidification Processes, International Conference | 10th | | TMS (Accessed April 12, 2024)
Created July 1, 2003, Updated February 17, 2017