Issue 8, 2013

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

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 ⊗ (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.

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

Supplementary files

Article information

Article type
Paper
Submitted
10 Sep 2012
Accepted
16 Dec 2012
First published
17 Dec 2012

Phys. Chem. Chem. Phys., 2013,15, 2829-2835

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

J. T. Muya, H. Ramanantoanina, C. Daul, M. T. Nguyen, G. Gopakumar and A. Ceulemans, Phys. Chem. Chem. Phys., 2013, 15, 2829 DOI: 10.1039/C2CP43171H

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