NMR study of acceptor doped fullerenes (MF6)2C60 (M=As, Sb)

Panich, A. M.; Ummat, P. K.; Datars, W. R.

doi:10.1016/s0038-1098(02)00019-4

Cited by 16 publications

(21 citation statements)

References 22 publications

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“…Indeed, the balance between the two opposing interactions is delicate in C n− 60 ions (as demonstrated by the presence of both high-spin and low-spin local ground states in different chemical environments [13,14,15,16,17,18,19]). In C n+ 60 e-e interaction prevails at the adiabatic level: high-spin states are favored, as experiments confirm for n = 2 [2]. According to our calculation, however, more highly charged states, close to HOMO half filling should favor local low-spin.…”

Section: Discussionsupporting

confidence: 70%

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Jahn–Teller Distortions and Excitation Energies in

Lüders

Manini

2003

Advances in Quantum Chemistry

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Section: Discussionsupporting

confidence: 70%

“…for n > 5) in the adiabatic approximation. This result is confirmed for n = 2 by NMR investigation of solid-state compounds [2]. The JT distortions in C n+ 60 , though strongly counteracted by the larger electron-electron repulsion, yet represent an important, and still largely unexplored, contribution to the energetics of C n+ 60 .…”

Section: Introductionsupporting

confidence: 52%

Jahn–Teller Distortions and Excitation Energies in

Lüders

Manini

2003

Advances in Quantum Chemistry

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“…Na 2 C 60 [6] or A 4 C 60 [7]. Recent data on the charge transfer compounds (AsF 6 ) 2 C 60 and (SbF 6 )C 60 , which contain nominal C 60 2+ seem insulating and compatible with a magnetic ground state of the C 60 2+ ions [3]. In this paper we report a theoretical study of the multiplet structures of isolated C ±n 60 ions.…”

Section: Introductionmentioning

confidence: 82%

“…Despite the fact that only very few successful attempts to produce hole-doped crystalline fullerene have been reported (see Panich et al [1,2,3]), it is interesting to investigate the properties of such compounds. Their physical behavior will to large parts be determined by the ground state properties and the low energy excitations of positively charged molecular ions.…”

Section: Introductionmentioning

confidence: 99%

Multiplet structures of charged fullerenes

Wierzbowska

Lueders

Tosatti

2004

J. Phys. B: At. Mol. Opt. Phys.

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We calculated multiplet splittings for positively and negatively charged fullerene ions within the CAS SCF method, and extracted model parameters for the intramolecular Hamiltonian. The method treats correctly the symmetry of ground and excited states for partially occupied degenerate molecular orbitals. We compare our results to previous calculations by the LDA, MNDO and model SCF methods. The multiplet averaged Coulomb parameter U is about 3.1 eV for electrons and 3.2 eV for holes. The Hund's rule exchange parameter J is found to be 113 meV for electrons and 192 meV for holes.

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“…While it is presently unclear whether higher charge states are accessible, acceptor compounds with nominal (AsF 6 ) 2 C 60 and (SbF 6 ) 2 C 60 stoichiometries have been described, containing again C 2+ 60 molecular ions. Recent data, including anomalously short spin-lattice relaxation times [18], strongly suggest the possibility of magnetism of the C 2+ 60 ions.…”

Section: Introductionmentioning

confidence: 99%

Hund?s rule magnetism in C $\mathsf{_{60}}$ ions?

Lüders

Manini

Gattari

et al. 2003

The European Physical Journal B - Condensed Matter

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We investigate the occurrence of Hund's rule magnetism in C n± 60 molecular ions, by computing the ground-state spin for all charge states n from −3 to +5. The two competing interactions, electronvibration (e-v, including Jahn Teller, favoring low spin) and electron-electron (e-e, including Hund-rule exchange, favoring high spin), are accounted for based on previously computed ab-initio coupling parameters. Treating the ion coordinates as classical, we first calculate and classify the static Jahn-Teller distorted states for all n, inclusive of both e-v and e-e effects. We then correct the adiabatic result by including the zero-point energy lowering associated with softening of vibrations at the adiabatic Jahn-Teller minima. Our overall result is that while, like in previous investigations, low-spin states prevail in negative ions, Hund's rule high spin dominates all positive C n+ 60 ions. This suggests also that Hund-rule magnetism could arise in fullerene cation-based solid state compounds, particularly those involving C 2+ 60 .PACS. 36.40.Cg Electronic and magnetic properties of clusters -61.48.+c Fullerenes and fullerene-related materials (structure) -71.20.Tx Fullerenes and related materials; intercalation compounds (electronic structure) -75.75.+a Magnetic properties of nanostructures

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NMR study of acceptor doped fullerenes (MF6)2C60 (M=As, Sb)

Cited by 16 publications

References 22 publications

Jahn–Teller Distortions and Excitation Energies in

Jahn–Teller Distortions and Excitation Energies in

Multiplet structures of charged fullerenes

Hund?s rule magnetism in C $\mathsf{_{60}}$ ions?

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