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  Jahn–Teller instability in cationic boron and carbon buckyballs B80+ and C60+: a comparative study

Muya, J. T., Ramanantoanina, H., Daul, C., Nguyen, M. T., Gopakumar, G., & Ceulemans, A. (2013). Jahn–Teller instability in cationic boron and carbon buckyballs B80+ and C60+: a comparative study. Physical Chemistry Chemical Physics, 15(8), 2829-2835. doi:10.1039/C2CP43171H.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0014-A2DA-D Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0024-0770-8
Genre: Journal Article

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c2cp43171h-1.pdf (Supplementary material), 118KB
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Muya, Jules Tshishimbi1, Author
Ramanantoanina, Harry2, Author
Daul, Claude2, Author
Nguyen, Minh Tho1, Author
Gopakumar, Gopinadhanpillai3, Author              
Ceulemans, Arnouot1, Author
Affiliations:
1Department of Chemistry, University of Leuven, Celestijnenlaan 200F, B-3001 Leuven, Belgium, escidoc:persistent22              
2Department of Chemistry, University of Fribourg, Chemin du Muse´e 9, CH-1700 Fribourg, Switzerland, escidoc:persistent22              
3Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, escidoc:1445590              

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 Abstract: This paper investigates the Jahn–Teller effect in the icosahedral cation B80+ and compares the descent in symmetry with that in C60+. For both cations the icosahedral ground state is a 2Hu state, which exhibits a H [multiply sign in circle] (g ⊕ 2h) Jahn–Teller instability. A detailed construction of the potential energy surface of B80+ using different DFT methods including B3LYP/6-31G(d), VWN/6-31G(d), PBE/TZP and PBE/6-31G(d) shows that, contrary to C60+, which prefers D5d symmetry, the ground state of B80+ adopts S6 point group symmetry. A D3d structure is identified as a saddle point among the S6 minima of B80+. The distortion of D3d to S6 in B80+ is attributed to a superposition of Jahn–Teller and pseudo-Jahn–Teller effects. Imaginary modes, transforming as the gg representation, which are present in neutral icosahedral B80, form the dominant symmetry breaking active modes. The pronounced difference between the JT effects in the boron and carbon buckyball cations is due to the plasticity of the boron caps. The calculated Jahn–Teller stabilization of B80+ is nearly 1549 cm−1 (PBE/TZP), which exceeds the stabilization of 596 cm−1 computed for C60+ at the same level.

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Language(s): eng - English
 Dates: 2012-09-102012-12-162012-12-172013-02-28
 Publication Status: Published in print
 Pages: 7
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 Table of Contents: -
 Rev. Method: Peer
 Identifiers: DOI: 10.1039/C2CP43171H
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Title: Physical Chemistry Chemical Physics
Source Genre: Journal
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Publ. Info: Cambridge [England] : Royal Society of Chemistry
Pages: 7 Volume / Issue: 15 (8) Sequence Number: - Start / End Page: 2829 - 2835 Identifier: ISSN: 1463-9076
CoNE: http://pubman.mpdl.mpg.de/cone/journals/resource/954925272413_1