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Jahn-Teller instability in cationic boron and carbon buckyballs B(80)(+) and C(60)(+): a comparative study.
MedLine Citation:
PMID:  23338939     Owner:  NLM     Status:  Publisher    
This paper investigates the Jahn-Teller effect in the icosahedral cation B(80)(+) and compares the descent in symmetry with that in C(60)(+). For both cations the icosahedral ground state is a (2)H(u) state, which exhibits a H ⊗ (g ⊕ 2h) Jahn-Teller instability. A detailed construction of the potential energy surface of B(80)(+) using different DFT methods including B3LYP/6-31G(d), VWN/6-31G(d), PBE/TZP and PBE/6-31G(d) shows that, contrary to C(60)(+), which prefers D(5d) symmetry, the ground state of B(80)(+) adopts S(6) point group symmetry. A D(3d) structure is identified as a saddle point among the S(6) minima of B(80)(+). The distortion of D(3d) to S(6) in B(80)(+) is attributed to a superposition of Jahn-Teller and pseudo-Jahn-Teller effects. Imaginary modes, transforming as the g(g) representation, which are present in neutral icosahedral B(80), 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 B(80)(+) is nearly 1549 cm(-1) (PBE/TZP), which exceeds the stabilization of 596 cm(-1) computed for C(60)(+) at the same level.
Jules Tshishimbi Muya; Harry Ramanantoanina; Claude Daul; Minh Tho Nguyen; G Gopakumar; Arnout Ceulemans
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2013-1-22
Journal Detail:
Title:  Physical chemistry chemical physics : PCCP     Volume:  -     ISSN:  1463-9084     ISO Abbreviation:  Phys Chem Chem Phys     Publication Date:  2013 Jan 
Date Detail:
Created Date:  2013-1-22     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  100888160     Medline TA:  Phys Chem Chem Phys     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
Department of Chemistry, University of Leuven, Celestijnenlaan 200F, B-3001 Leuven, Belgium.
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