Optical activity of the super-atom molecular orbital (SAMO) states in Li@C60+ conformers

B. Mignolet; Eleanor E.B. Campbell; F. Remacle

doi:10.1063/1.5012307

Optical activity of the super-atom molecular orbital (SAMO) states in Li@C₆₀⁺ conformers

B. Mignolet, Eleanor E.B. Campbell, F. Remacle

Department of Physics

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

1 Scopus citations

Abstract

Super Atom Molecular Orbitals (SAMOs) are electronic excited states found in fullerenes in which an electron is excited to one or, more generally, several virtual orbitals with hydrogen like character. The photoexcitation mechanism of the SAMO states strongly depends on the symmetry of the fullerene. For instance the SAMOs of the spherical C₆₀ fullerene are not optically active while breaking the symmetry by adding a dopant can make the SAMO states optically active. In this proceeding we investigate the optical activity of the SAMO states in several conformers of the Li@C₆₀⁺ fullerene and we show that the position of the lithium atom inside the fullerene cage strongly affects the computed oscillator strengths and transition dipole moments of the SAMO states.

Original language	English
Title of host publication	Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017
Editors	Theodore E. Simos, Theodore E. Simos, Theodore E. Simos, Theodore Monovasilis, Zacharoula Kalogiratou
Publisher	American Institute of Physics Inc.
ISBN (Electronic)	9780735415966
DOIs	https://doi.org/10.1063/1.5012307
State	Published - 28 Nov 2017
Event	International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017 - Thessaloniki, Greece Duration: 21 Apr 2017 → 25 Apr 2017

Publication series

Name	AIP Conference Proceedings
Volume	1906
ISSN (Print)	0094-243X
ISSN (Electronic)	1551-7616

Conference

Conference	International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017
Country/Territory	Greece
City	Thessaloniki
Period	21/04/17 → 25/04/17

Access to Document

10.1063/1.5012307

Cite this

Mignolet, B., Campbell, E. E. B., & Remacle, F. (2017). Optical activity of the super-atom molecular orbital (SAMO) states in Li@C₆₀⁺ conformers. In T. E. Simos, T. E. Simos, T. E. Simos, T. Monovasilis, & Z. Kalogiratou (Eds.), Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017 [030027] (AIP Conference Proceedings; Vol. 1906). American Institute of Physics Inc.. https://doi.org/10.1063/1.5012307

Mignolet, B. ; Campbell, Eleanor E.B. ; Remacle, F. / Optical activity of the super-atom molecular orbital (SAMO) states in Li@C₆₀⁺ conformers. Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017. editor / Theodore E. Simos ; Theodore E. Simos ; Theodore E. Simos ; Theodore Monovasilis ; Zacharoula Kalogiratou. American Institute of Physics Inc., 2017. (AIP Conference Proceedings).

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title = "Optical activity of the super-atom molecular orbital (SAMO) states in Li@C60+ conformers",

abstract = "Super Atom Molecular Orbitals (SAMOs) are electronic excited states found in fullerenes in which an electron is excited to one or, more generally, several virtual orbitals with hydrogen like character. The photoexcitation mechanism of the SAMO states strongly depends on the symmetry of the fullerene. For instance the SAMOs of the spherical C60 fullerene are not optically active while breaking the symmetry by adding a dopant can make the SAMO states optically active. In this proceeding we investigate the optical activity of the SAMO states in several conformers of the Li@C60+ fullerene and we show that the position of the lithium atom inside the fullerene cage strongly affects the computed oscillator strengths and transition dipole moments of the SAMO states.",

author = "B. Mignolet and Campbell, {Eleanor E.B.} and F. Remacle",

note = "Funding Information: We thank Olof Johansson, Elvira Bohl, Hui Xiong, Nora Berrah, Hui Li and Matthias Kling for involving us in the interpretation of their photoionization experiments on fullerenes. F.R. is a Director of Research and B.M. is a Postdoctoral Researcher with FNRS (Fonds National de la Recherche Scientifique), Belgium. Computational resources have been provided by the Consortium des {\'e}quipements de Calcul Intensif (CECI), funded by the FNRS under Grant No. 2.5020.11. This work is supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES) under Award #DE-SC0012628. Publisher Copyright: {\textcopyright} 2017 Author(s).; null ; Conference date: 21-04-2017 Through 25-04-2017",

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month = nov,

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doi = "10.1063/1.5012307",

language = "English",

series = "AIP Conference Proceedings",

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editor = "Simos, {Theodore E.} and Simos, {Theodore E.} and Simos, {Theodore E.} and Theodore Monovasilis and Zacharoula Kalogiratou",

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Mignolet, B, Campbell, EEB & Remacle, F 2017, Optical activity of the super-atom molecular orbital (SAMO) states in Li@C₆₀⁺ conformers. in TE Simos, TE Simos, TE Simos, T Monovasilis & Z Kalogiratou (eds), Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017., 030027, AIP Conference Proceedings, vol. 1906, American Institute of Physics Inc., International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017, Thessaloniki, Greece, 21/04/17. https://doi.org/10.1063/1.5012307

Optical activity of the super-atom molecular orbital (SAMO) states in Li@C₆₀⁺ conformers. / Mignolet, B.; Campbell, Eleanor E.B.; Remacle, F.

Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017. ed. / Theodore E. Simos; Theodore E. Simos; Theodore E. Simos; Theodore Monovasilis; Zacharoula Kalogiratou. American Institute of Physics Inc., 2017. 030027 (AIP Conference Proceedings; Vol. 1906).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

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AU - Campbell, Eleanor E.B.

AU - Remacle, F.

N1 - Funding Information: We thank Olof Johansson, Elvira Bohl, Hui Xiong, Nora Berrah, Hui Li and Matthias Kling for involving us in the interpretation of their photoionization experiments on fullerenes. F.R. is a Director of Research and B.M. is a Postdoctoral Researcher with FNRS (Fonds National de la Recherche Scientifique), Belgium. Computational resources have been provided by the Consortium des équipements de Calcul Intensif (CECI), funded by the FNRS under Grant No. 2.5020.11. This work is supported by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES) under Award #DE-SC0012628. Publisher Copyright: © 2017 Author(s).

PY - 2017/11/28

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N2 - Super Atom Molecular Orbitals (SAMOs) are electronic excited states found in fullerenes in which an electron is excited to one or, more generally, several virtual orbitals with hydrogen like character. The photoexcitation mechanism of the SAMO states strongly depends on the symmetry of the fullerene. For instance the SAMOs of the spherical C60 fullerene are not optically active while breaking the symmetry by adding a dopant can make the SAMO states optically active. In this proceeding we investigate the optical activity of the SAMO states in several conformers of the Li@C60+ fullerene and we show that the position of the lithium atom inside the fullerene cage strongly affects the computed oscillator strengths and transition dipole moments of the SAMO states.

AB - Super Atom Molecular Orbitals (SAMOs) are electronic excited states found in fullerenes in which an electron is excited to one or, more generally, several virtual orbitals with hydrogen like character. The photoexcitation mechanism of the SAMO states strongly depends on the symmetry of the fullerene. For instance the SAMOs of the spherical C60 fullerene are not optically active while breaking the symmetry by adding a dopant can make the SAMO states optically active. In this proceeding we investigate the optical activity of the SAMO states in several conformers of the Li@C60+ fullerene and we show that the position of the lithium atom inside the fullerene cage strongly affects the computed oscillator strengths and transition dipole moments of the SAMO states.

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DO - 10.1063/1.5012307

M3 - Conference contribution

AN - SCOPUS:85038823894

T3 - AIP Conference Proceedings

BT - Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017

A2 - Simos, Theodore E.

A2 - Monovasilis, Theodore

A2 - Kalogiratou, Zacharoula

PB - American Institute of Physics Inc.

Y2 - 21 April 2017 through 25 April 2017

ER -

Mignolet B, Campbell EEB, Remacle F. Optical activity of the super-atom molecular orbital (SAMO) states in Li@C₆₀⁺ conformers. In Simos TE, Simos TE, Simos TE, Monovasilis T, Kalogiratou Z, editors, Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017. American Institute of Physics Inc. 2017. 030027. (AIP Conference Proceedings). doi: 10.1063/1.5012307