Structural, electronic, and magnetic properties of heterofullerene C48B12

Rui Hua Xie; Lasse Jensen; Garnett W. Bryant; Jijun Zhao; Vedene H. Smith

doi:10.1016/S0009-2614(03)00879-0

Structural, electronic, and magnetic properties of heterofullerene C₄₈B₁₂

Rui Hua Xie, Lasse Jensen, Garnett W. Bryant, Jijun Zhao, Vedene H. Smith

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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 signals of C₄₈B₁₂ are characterized. The average second hyperpolarizability of 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 non-linearities.

Original language	English (US)
Pages (from-to)	445-451
Number of pages	7
Journal	Chemical Physics Letters
Volume	375
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(03)00879-0
State	Published - Jul 10 2003

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/S0009-2614(03)00879-0

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title = "Structural, electronic, and magnetic properties of heterofullerene C48B12",

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 signals of C48B12 are characterized. The average second hyperpolarizability of 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 non-linearities.",

author = "Xie, {Rui Hua} and Lasse Jensen and Bryant, {Garnett W.} and Jijun Zhao and Smith, {Vedene H.}",

note = "Funding Information: We thank Dr. Denis A. Lehane and Dr. Hartmut Schmider for their technical help. One of us (R.H.X.) thanks the HPCVL at Queen{\textquoteright}s University for the use of its parallel supercomputing facilities. L.J. gratefully acknowledges the Danish Research Training Council for financial support. V.H.S. acknowledges support from the Natural Science and Engineering Research Council of Canada (NSERC).",

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doi = "10.1016/S0009-2614(03)00879-0",

language = "English (US)",

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T1 - Structural, electronic, and magnetic properties of heterofullerene C48B12

AU - Xie, Rui Hua

AU - Jensen, Lasse

AU - Bryant, Garnett W.

AU - Zhao, Jijun

AU - Smith, Vedene H.

N1 - Funding Information: We thank Dr. Denis A. Lehane and Dr. Hartmut Schmider for their technical help. One of us (R.H.X.) thanks the HPCVL at Queen’s University for the use of its parallel supercomputing facilities. L.J. gratefully acknowledges the Danish Research Training Council for financial support. V.H.S. acknowledges support from the Natural Science and Engineering Research Council of Canada (NSERC).

PY - 2003/7/10

Y1 - 2003/7/10

N2 - 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 signals of C48B12 are characterized. The average second hyperpolarizability of 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 non-linearities.

AB - 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 signals of C48B12 are characterized. The average second hyperpolarizability of 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 non-linearities.

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Structural, electronic, and magnetic properties of heterofullerene C₄₈B₁₂

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