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Electron correlations in a C20 fullerene cluster
Authors:R. López-Sandoval  G. M. Pastor
Affiliation:(1) Instituto Potosino de Investigación Científica y Tecnológica, Camino a la presa San José 2055, 78216 San Luis Potosí, Mexico;(2) Laboratoire de Physique Quantique, Centre National de la Recherche Scientifique, Université Paul Sabatier, 118 route de Narbonne, 31062 Toulouse, France;(3) Laboratoire de Nanophysique Magnétisme et Optoélectronique, Institut National des Sciences Appliquées, 135 avenue de Rangueil, 31062 Toulouse, France
Abstract:The ground-state properties of C20 fullerene clusters are determined in the framework of the Hubbard model by using lattice density-functional theory (LDFT) and scaling approximations to the interaction-energy functional. Results are given for the ground-state energy, kinetic and Coulomb energies, local magnetic moments, and charge-excitation gap, as a function of the Coulomb repulsion U/t and for electron or hole doping δ close to half-band filling (|δ| ≤1). The role of electron correlations is analyzed by comparing the LDFT results with fully unrestricted Hartree-Fock (UHF) calculations which take into account possible noncollinear arrangements of the local spin-polarizations. The consequences of the spin-density-wave symmetry breaking, often found in UHF, and the implications of this study for more complex fullerene structures are discussed.
Keywords:36.40.Cg Electronic and magnetic properties of clusters  71.10.Fd Lattice fermion models (Hubbard model, etc.)  73.22.-f Electronic structure of nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals
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