High nuclearity mixed-valence magnetic clusters: Theoretical study of the spin coupling in the C602- fulleride ion

Juan J. Borrás-Almenar; Juan M. Clemente-Juan; Eugenio Coronado; Boris S. Tsukerblat

doi:10.1016/S0009-2614(97)01389-4

High nuclearity mixed-valence magnetic clusters: Theoretical study of the spin coupling in the C₆₀^2- fulleride ion

Juan J. Borrás-Almenar, Juan M. Clemente-Juan, Eugenio Coronado, Boris S. Tsukerblat

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Abstract

The problem of delocalization of a pair of electrons over the fullerene C₆₀ is considered, with the aim of elucidating the nature of the ground spin state, as well as the structure of the low-lying energy levels in this mixed-valence molecule C₆₀^2-. A model that considers the Coulomb interactions between the two extra electrons, as well as the two single-electron transfer processes involved in the electron delocalization, is developed. The influence of these electronic parameters on the spectrum of the low-lying energy levels is discussed. We find that the ground state is always a spin singlet, whatever the relative values of these parameters are.

Original language	English
Pages (from-to)	363-367
Number of pages	5
Journal	Chemical Physics Letters
Volume	283
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(97)01389-4
State	Published - 13 Feb 1998
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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@article{c497fce8baf84b2491313d18b46adaef,

title = "High nuclearity mixed-valence magnetic clusters: Theoretical study of the spin coupling in the C602- fulleride ion",

abstract = "The problem of delocalization of a pair of electrons over the fullerene C60 is considered, with the aim of elucidating the nature of the ground spin state, as well as the structure of the low-lying energy levels in this mixed-valence molecule C602-. A model that considers the Coulomb interactions between the two extra electrons, as well as the two single-electron transfer processes involved in the electron delocalization, is developed. The influence of these electronic parameters on the spectrum of the low-lying energy levels is discussed. We find that the ground state is always a spin singlet, whatever the relative values of these parameters are.",

author = "Borr{\'a}s-Almenar, {Juan J.} and Clemente-Juan, {Juan M.} and Eugenio Coronado and Tsukerblat, {Boris S.}",

note = "Funding Information: Financial support by the Spanish Direcci{\'o}n General de Investigaci{\'o}n Cient{\'ı}fica y T{\'e}cnica (Grant PB94-0998) is acknowledged. BST thanks the BBV for a visiting professorial grant. JMC thanks the Generalitat Valenciana for a predoctoral grant. We also thank the CIUV for the computer facilities.",

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doi = "10.1016/S0009-2614(97)01389-4",

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journal = "Chemical Physics Letters",

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T1 - High nuclearity mixed-valence magnetic clusters

T2 - Theoretical study of the spin coupling in the C602- fulleride ion

AU - Borrás-Almenar, Juan J.

AU - Clemente-Juan, Juan M.

AU - Coronado, Eugenio

AU - Tsukerblat, Boris S.

N1 - Funding Information: Financial support by the Spanish Dirección General de Investigación Cientı́fica y Técnica (Grant PB94-0998) is acknowledged. BST thanks the BBV for a visiting professorial grant. JMC thanks the Generalitat Valenciana for a predoctoral grant. We also thank the CIUV for the computer facilities.

PY - 1998/2/13

Y1 - 1998/2/13

N2 - The problem of delocalization of a pair of electrons over the fullerene C60 is considered, with the aim of elucidating the nature of the ground spin state, as well as the structure of the low-lying energy levels in this mixed-valence molecule C602-. A model that considers the Coulomb interactions between the two extra electrons, as well as the two single-electron transfer processes involved in the electron delocalization, is developed. The influence of these electronic parameters on the spectrum of the low-lying energy levels is discussed. We find that the ground state is always a spin singlet, whatever the relative values of these parameters are.

AB - The problem of delocalization of a pair of electrons over the fullerene C60 is considered, with the aim of elucidating the nature of the ground spin state, as well as the structure of the low-lying energy levels in this mixed-valence molecule C602-. A model that considers the Coulomb interactions between the two extra electrons, as well as the two single-electron transfer processes involved in the electron delocalization, is developed. The influence of these electronic parameters on the spectrum of the low-lying energy levels is discussed. We find that the ground state is always a spin singlet, whatever the relative values of these parameters are.

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U2 - 10.1016/S0009-2614(97)01389-4

DO - 10.1016/S0009-2614(97)01389-4

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EP - 367

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5-6

ER -

High nuclearity mixed-valence magnetic clusters: Theoretical study of the spin coupling in the C₆₀^2- fulleride ion

Abstract

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