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Title: The Role of Super-Atom Molecular Orbitals in Doped Fullerenes in a Femtosecond Intense Laser Field

Abstract

The interaction of gas phase endohedral fullerene Ho3N@C80 with intense (0.1–5 × 10 14 W/cm 2), short (30 fs), 800 nm laser pulses was investigated. The power law dependence of Ho 3N@C 80 q+, q = 1–2, was found to be different from that of C 60. Time-dependent density functional theory computations revealed different light-induced ionization mechanisms. Unlike in C 60, in doped fullerenes, the breaking of the cage spherical symmetry makes super atomic molecular orbital (SAMO) states optically active. Theoretical calculations suggest that the fast ionization of the SAMO states in Ho 3N@C 80 is responsible for the n = 3 power law for singly charged parent molecules at intensities lower than 1.2 × 10 14 W/cm 2.

Authors:
 [1];  [2];  [3];  [4]; ORCiD logo [5];  [5];  [6];  [2];  [1]
  1. Univ. of Connecticut, Storrs, CT (United States)
  2. Univ. of Liege, (Belgium)
  3. Univ. of Texas, Austin, TX (United States)
  4. SLAC National Accelerator Lab., Menlo Park, CA (United States). Linac Coherent Light Source (LCLS)
  5. SLAC National Accelerator Lab., Menlo Park, CA (United States)
  6. SLAC National Accelerator Lab., Menlo Park, CA (United States); Univ. of Potsdam (Germany)
Publication Date:
Research Org.:
Univ. of Connecticut, Storrs, CT (United States); Wayne State Univ., Detroit, MI (United States); Univ. of Texas, Austin, TX (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1367145
Grant/Contract Number:  
SC0012432; SC0012628; NA0002008
Resource Type:
Accepted Manuscript
Journal Name:
Scientific Reports
Additional Journal Information:
Journal Volume: 7; Journal Issue: 1; Journal ID: ISSN 2045-2322
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS

Citation Formats

Xiong, Hui, Mignolet, Benoit, Fang, Li, Osipov, Timur, Wolf, Thomas J. A., Sistrunk, Emily, Guhr, Markus, Remacle, Francoise, and Berrah, Nora. The Role of Super-Atom Molecular Orbitals in Doped Fullerenes in a Femtosecond Intense Laser Field. United States: N. p., 2017. Web. doi:10.1038/s41598-017-00124-9.
Xiong, Hui, Mignolet, Benoit, Fang, Li, Osipov, Timur, Wolf, Thomas J. A., Sistrunk, Emily, Guhr, Markus, Remacle, Francoise, & Berrah, Nora. The Role of Super-Atom Molecular Orbitals in Doped Fullerenes in a Femtosecond Intense Laser Field. United States. doi:10.1038/s41598-017-00124-9.
Xiong, Hui, Mignolet, Benoit, Fang, Li, Osipov, Timur, Wolf, Thomas J. A., Sistrunk, Emily, Guhr, Markus, Remacle, Francoise, and Berrah, Nora. Thu . "The Role of Super-Atom Molecular Orbitals in Doped Fullerenes in a Femtosecond Intense Laser Field". United States. doi:10.1038/s41598-017-00124-9. https://www.osti.gov/servlets/purl/1367145.
@article{osti_1367145,
title = {The Role of Super-Atom Molecular Orbitals in Doped Fullerenes in a Femtosecond Intense Laser Field},
author = {Xiong, Hui and Mignolet, Benoit and Fang, Li and Osipov, Timur and Wolf, Thomas J. A. and Sistrunk, Emily and Guhr, Markus and Remacle, Francoise and Berrah, Nora},
abstractNote = {The interaction of gas phase endohedral fullerene Ho3N@C80 with intense (0.1–5 × 1014 W/cm2), short (30 fs), 800 nm laser pulses was investigated. The power law dependence of Ho3N@C80 q+, q = 1–2, was found to be different from that of C60. Time-dependent density functional theory computations revealed different light-induced ionization mechanisms. Unlike in C60, in doped fullerenes, the breaking of the cage spherical symmetry makes super atomic molecular orbital (SAMO) states optically active. Theoretical calculations suggest that the fast ionization of the SAMO states in Ho3N@C80 is responsible for the n = 3 power law for singly charged parent molecules at intensities lower than 1.2 × 1014 W/cm2.},
doi = {10.1038/s41598-017-00124-9},
journal = {Scientific Reports},
number = 1,
volume = 7,
place = {United States},
year = {2017},
month = {3}
}

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