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APS » Journals » Phys. Rev. B » Volume 50 » Issue 16
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Phys. Rev. B 50, 12144–12151 (1994)

Electronic correlation effects in a fullerene molecule studied by the variational Monte Carlo method

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V. Ya. Krivnov
Institute of Chemical Physics, Russian Academy of Sciences, Kosygina 4, 117 977 Moscow, Russia

I. L. Shamovsky
Institute of Chemical Physics, Russian Academy of Sciences, Kosygina 4, 117 977 Moscow, Russia
Chemistry Department, University of West Indies Mona Campus, St. Andrew, Kingston 7, Jamaica, West Indies

E. E. Tornau
Semiconductor Physics Institute, Goštauto 11, 2600, Vilnius, Lithuania

A. Rosengren
Department of Theoretical Physics, Royal Institute of Technology, S-100 44 Stockholm, Sweden

Received 22 June 1994; published in the issue dated 15 October 1994

Electron-correlation effects in the fullerene molecule and its ions are investigated in the framework of the Hubbard model. The variational Monte Carlo method and the Gutzwiller wave function are used. Most attention is paid to the case of intermediate interactions, but also the strong coupling limit, where the Hubbard model reduces to the antiferromagnetic Heisenberg model, is considered for the fullerene molecule. In this case we obtain a very low variational ground state energy. Futher, we have calculated the main spin correlation functions in the ground state. Only short-range order is found. The pairing energy of two electrons added to a fullerene molecule or to a fullerene ion is also calculated. Contrary to the results obtained by second-order perturbation theory, pair binding is not found.

© 1994 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.50.12144
DOI:
10.1103/PhysRevB.50.12144
PACS:
74.70.Wz, 75.10.Jm, 75.10.Lp
 
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