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

Journal Article · Sat Oct 15 00:00:00 EDT 1994 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.50.12144· OSTI ID:6664542

Krivnov, V Y ^[1]; Shamovsky, I L ^[2]; Tornau, E E ^[3]; Rosengren, A ^[4]

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1. Institute of Chemical Physics, Russian Academy of Sciences, Kosygina 4, 117 977 Moscow (Russian Federation)
2. Institute of Chemical Physics, Russian Academy of Sciences, Kosygina 4, 117 977 Moscow (Russian Federation) Chemistry Department, University of West Indies Mona Campus, St. Andrew, Kingston 7 (Jamaica)
3. Semiconductor Physics Institute, Gostauto 11, 2600, Vilnius (Lithuania)
4. Department of Theoretical Physics, Royal Institute of Technology, S-100 44 Stockholm (Sweden)

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.

• OSTI ID: 6664542
• Journal Information: Physical Review, B: Condensed Matter; (United States), Vol. 50:16; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
FULLERENES
ELECTRON CORRELATION
SUPERCONDUCTIVITY
ANTIFERROMAGNETISM
BAND THEORY
HUBBARD MODEL
MONTE CARLO METHOD
PAIRING INTERACTIONS
CALCULATION METHODS
CARBON
CORRELATIONS
CRYSTAL MODELS
ELECTRIC CONDUCTIVITY
ELECTRICAL PROPERTIES
ELEMENTS
INTERACTIONS
MAGNETISM
MATHEMATICAL MODELS
NONMETALS
PHYSICAL PROPERTIES
360607* - Other Materials- Superconducting Properties- (1992-)