Ferromagnetic bond of Li-10 cluster: An alternative approach in terms of effective ferromagnetic sites
Author
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Donoso, Roberto
Author
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Rossler, Jaime
Author
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Llano Gil, Sandra
Author
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Fuentealba Rosas, Patricio
Author
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Cárdenas, Carlos
Admission date
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2017-03-02T13:26:32Z
Available date
dc.date.available
2017-03-02T13:26:32Z
Publication date
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2016
Cita de ítem
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Journal of Chemical Physics. Volumen: 145 Número: 9 Número de artículo: 094301
es_ES
Identifier
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10.1063/1.4961974
Identifier
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https://repositorio.uchile.cl/handle/2250/142917
Abstract
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In this work, a model to explain the unusual stability of atomic lithium clusters in their highest spin multiplicity is presented and used to describe the ferromagnetic bonding of high-spin Li-10 and Li-8 clusters. The model associates the (lack of-) fitness of Heisenberg Hamiltonian with the degree of (de-) localization of the valence electrons in the cluster. It is shown that a regular Heisenberg Hamiltonian with four coupling constants cannot fully explain the energy of the different spin states. However, a more simple model in which electrons are located not at the position of the nuclei but at the position of the attractors of the electron localization function succeeds in explaining the energy spectrum and, at the same time, explains the ferromagnetic bond found by Shaik using arguments of valence bond theory. In this way, two different points of view, one more often used in physics, the Heisenberg model, and the other in chemistry, valence bond, come to the same answer to explain those atypical bonds. Published by AIP Publishing.