Competition between structural distortion and magnetic moment formation in fullerene C-20

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We investigate the effect of on-site Coulomb interactions on the structural and magnetic ground state of C-20 fullerene based on density-functional-theory calculations within the local density approximation (LDA) plus on-site Coulomb corrections (LDA+U). The total energies of the high symmetry (I-h) and the distorted (D-3d) structures of C-20 are calculated for different spin configurations. The ground state configurations are found to depend on the forms of exchange-correlation potentials and the on-site Coulomb interaction parameter U, reflecting the subtle nature of the competition between Jahn-Teller distortion and magnetic instability in the C-20 fullerene. While the nonmagnetic state of the distorted D-3d structure is robust for small U, a magnetic ground state of the undistorted I-h structure emerges for U larger than 4 eV when the LDA exchange-correlation potential is employed.
Publisher
AMER INST PHYSICS
Issue Date
2009-05
Language
English
Article Type
Article
Keywords

ELECTRONIC-STRUCTURE; SMALLEST FULLERENE; SYSTEMS; COO; GAS

Citation

JOURNAL OF CHEMICAL PHYSICS, v.130, no.18

ISSN
0021-9606
DOI
10.1063/1.3119485
URI
http://hdl.handle.net/10203/103883
Appears in Collection
PH-Journal Papers(저널논문)
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