TY - GEN
T1 - Optical activity of the super-atom molecular orbital (SAMO) states in Li@C60+ conformers
AU - Mignolet, B.
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
Y1 - 2017/11/28
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.
UR - http://www.scopus.com/inward/record.url?scp=85038823894&partnerID=8YFLogxK
U2 - 10.1063/1.5012307
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 - Simos, Theodore E.
A2 - Simos, Theodore E.
A2 - Monovasilis, Theodore
A2 - Kalogiratou, Zacharoula
PB - American Institute of Physics Inc.
T2 - International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017
Y2 - 21 April 2017 through 25 April 2017
ER -