Structural, electronic, and magnetic properties of heterofullerene C48B12

Rui-Hua Xie; Lesse Jensen; GW 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^*, Lesse Jensen, GW Bryant, Jijun Zhao, Vedene H Smith

^*Corresponding author for this work

Theoretical Chemistry

Research output: Contribution to journal › Article › Academic › peer-review

52 Citations (Scopus)

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 C-13 and two B-11 nuclear magnetic resonance (NMR) spectral signals Of C48B12 are characterized. The average second hyper-polarizability of C48B12 is about 180% larger than that of C-60. Our results suggest that C48B12 is a candidate for photonic and optical limiting applications because of the enhanced third-order optical non-linearities. (C) 2003 Elsevier Science B.V. All rights reserved.

Original language	English
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
Publication status	Published - 10-Jul-2003

Keywords

C-60
DENSITY
CARBON
C48N12
BUCKMINSTERFULLERENE
HYPERPOLARIZABILITY
POLARIZABILITIES
SEPARATION
ENERGIES
MOLECULE

Access to Document

10.1016/S0009-2614(03)00879-0

Handle.net

Persistent link

Embargoed Document

Structural, electronic, and magnetic properties of heterofullerene C48B12
Final publisher's version, 237 KB
Request copy

Cite this

@article{75f0a8b6486c449aa9162720c05c0a84,

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 C-13 and two B-11 nuclear magnetic resonance (NMR) spectral signals Of C48B12 are characterized. The average second hyper-polarizability of C48B12 is about 180% larger than that of C-60. Our results suggest that C48B12 is a candidate for photonic and optical limiting applications because of the enhanced third-order optical non-linearities. (C) 2003 Elsevier Science B.V. All rights reserved.",

keywords = "C-60, DENSITY, CARBON, C48N12, BUCKMINSTERFULLERENE, HYPERPOLARIZABILITY, POLARIZABILITIES, SEPARATION, ENERGIES, MOLECULE",

author = "Rui-Hua Xie and Lesse Jensen and GW Bryant and Jijun Zhao and Smith, {Vedene H}",

year = "2003",

month = jul,

day = "10",

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

language = "English",

volume = "375",

pages = "445--451",

journal = "Chemical Physics Letters",

issn = "1873-4448",

publisher = "ELSEVIER SCIENCE BV",

number = "5-6",

}

TY - JOUR

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

AU - Xie, Rui-Hua

AU - Jensen, Lesse

AU - Bryant, GW

AU - Zhao, Jijun

AU - Smith, Vedene H

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 C-13 and two B-11 nuclear magnetic resonance (NMR) spectral signals Of C48B12 are characterized. The average second hyper-polarizability of C48B12 is about 180% larger than that of C-60. Our results suggest that C48B12 is a candidate for photonic and optical limiting applications because of the enhanced third-order optical non-linearities. (C) 2003 Elsevier Science B.V. All rights reserved.

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 C-13 and two B-11 nuclear magnetic resonance (NMR) spectral signals Of C48B12 are characterized. The average second hyper-polarizability of C48B12 is about 180% larger than that of C-60. Our results suggest that C48B12 is a candidate for photonic and optical limiting applications because of the enhanced third-order optical non-linearities. (C) 2003 Elsevier Science B.V. All rights reserved.

KW - C-60

KW - DENSITY

KW - CARBON

KW - C48N12

KW - BUCKMINSTERFULLERENE

KW - HYPERPOLARIZABILITY

KW - POLARIZABILITIES

KW - SEPARATION

KW - ENERGIES

KW - MOLECULE

U2 - 10.1016/S0009-2614(03)00879-0

DO - 10.1016/S0009-2614(03)00879-0

M3 - Article

VL - 375

SP - 445

EP - 451

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 1873-4448

IS - 5-6

ER -