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

2 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

Bibliographical note

Publisher Copyright:
© 2017 Author(s).

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 Article 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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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",

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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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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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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