Magnetic Property of Fullerene C20 : a First-Principles Study
Icuk Setiyawati1*, Ken-Ming Lin1, Yu-Hui Tang1
1PHYSICS, National Central University, JhongLi, Taiwan
* presenting author:icuk setiyawati,
The discovery of nanostructured forms of molecular carbon has led the interest in the study of the varied properties of this element. One of the most unusual among them is the magnetic property. Ovchinikov et al. have predicted a ferromagnetic (FM) phase for pure carbon with mixture of sp2 and sp3 bonds [1]. The carbon-based magnetic materials also have been predicted experimentally, including the highly oriented pyrolytic graphite (HOPG) [2], the TDAE-C60 with FM transition at high currie temperature 16K [3], the polymerized-C60 with high currie temperature 500K [4], and the small fullerene families [5-6]. However, the fundamental mechanism of magnetism on carbon-based nanostructures still remains controversial.
In this study, we employed first-principles calculation to investigate the underlying mechanism of the magnetism for fullerene C20 with cage structure. The distorted D3d structure is more energetically stable than the highly symmetric Ih structure. Our results suggest two possible spin polarized charge density arrangements, i.e antiferromagnetic (AFM) ring-like and ferromagnetic (FM) cases, of distorted C20 structure with very small energy difference. Interestingly, the spin moment distribution and the atomic displacements are strongly correlated for both AFM ring-like and FM cases. (Contract No. NSC 102-2112-M-008-004-MY3 and MOST 105-2112-M-008-010)
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[3] B. Narymbetov, A. Omerzu, V.V. Kabanov, M. Tokumoto, H. Kobayashi, and D. Michailovic, Nature 407 (2000) 883.
[4] T. L. Makarova, B. Sundquist, R. Hohne, P. Esqulnazi, Y. Kopelevich, P. Scharff, V.A. Davidov, L.S. Kashevarova, and A.V. Rakmanlna, Nature 413 (2001) 716.
[5] Horst Prinzbach, Andreas Weiler, Peter Landenberger, Fabian Wahl, Jürgen Wörth, Lawrence T. Scott, Marc Gelmont, Daniela Olevano & Bernd v. Issendorff, Nature 407 (2000) 60.
[6] C. Jo and J. I. Lee, Journal of the Korean Physical Society 47 (2005) 646.

Keywords: Fullerene C20, magnetic property, first-principles study