Eur. Phys. J. B 68, 529-535 (2009)
https://doi.org/10.1140/epjb/e2009-00119-2

Defect-induced ferromagnetism in fullerenes

Institute for Molecules and Materials, Radboud University Nijmegen, Heyendaalseweg 135, 6525AJ Nijmegen, The Netherlands

Corresponding author: ^a D.Bukhvalov@science.ru.nl

Received: 18 November 2008
Revised: 17 February 2009
Published online: 1 April 2009

Abstract

Based on the ab initio electronic structure calculations the picture of ferromagnetism in polimerized C₆₀ is proposed which seems to explain the whole set of controversial experimental data. We have demonstrated that, in contrast with cubic fullerene, in rhombohedral C₆₀ the segregation of iron atoms is energetically unfavorable which is a strong argument in favor of intrinsic character of carbon ferromagnetism which can be caused by vacancies with unpaired magnetic electrons. It is shown that: (i) energy formation of the vacancies in the rhombohedral phase of C₆₀ is essentially smaller than in the cubic phase, (ii) there is a strong ferromagnetic exchange interactions between carbon cages containing the vacancies, (iii) presence of iron impurities can diminish essentially the formation energy of intrinsic defects, and (iv) the fusion of the magnetic single vacancies into nonmagnetic bivacancies is energetically favorable. The latter can explain a fragility of the ferromagnetism.