Photoionization of endohedral molecules: N2@C60

Decleva, P.; Manson, S. T.

doi:10.1088/1402-4896/ac1840

Title: Photoionization of endohedral molecules: N₂@C₆₀

Journal Article · Fri Aug 13 00:00:00 UTC 2021 · Physica Scripta

DOI: https://doi.org/10.1088/1402-4896/ac1840 · OSTI ID:1875555

^[1];

^[2]

Univ. of Trieste (Italy); Georgia State University
Georgia State Univ., Atlanta, GA (United States)

Calculations of the photoionization of the nitrogen $$1σ_g$$, $$1σ_u$$, and $$2σ_g$$, states of the N₂@C₆₀ molecule are performed at the density functional theory (DFT) level taking full account of the molecular geometry of both N₂ and the C₆₀. In this work, the results show that cross sections are sensitive to the parity of the final channels, with a complex interplay between the native $$σ_u$$ resonance in free N₂ and confinement resonances. A quite different behavior is obtained for the asymmetry parameters.

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Research Organization:: Georgia State Univ., Atlanta, GA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: FG02-03ER15428

OSTI ID:: 1875555

Journal Information:: Physica Scripta, Journal Name: Physica Scripta Journal Issue: 12 Vol. 96; ISSN 0031-8949

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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N2
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endohedral
endohedral confinement
molecules
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Title: Photoionization of endohedral molecules: N2@C60

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Title: Photoionization of endohedral molecules: N₂@C₆₀