Ferromagnetic bond of li10 cluster: an alternative approach in terms of effective ferromagnetic sites
| Autor: | Sandra Llano-Gil, Jaime Rössler, Roberto Donoso, Carlos Cárdenas, Patricio Fuentealba |
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| Jazyk: | angličtina |
| Rok vydání: | 2016 |
| Předmět: |
010304 chemical physics
Condensed matter physics Chemistry Heisenberg model General Physics and Astronomy 010402 general chemistry 01 natural sciences Bond order Electron localization function 0104 chemical sciences Modern valence bond theory 0103 physical sciences Single bond Valence bond theory Condensed Matter::Strongly Correlated Electrons Physics::Atomic Physics Physical and Theoretical Chemistry Valence electron Generalized valence bond |
| Zdroj: | JOURNAL OF CHEMICAL PHYSICS Artículos CONICYT CONICYT Chile instacron:CONICYT |
| Popis: | 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 Li10 and Li8 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. |
| Databáze: | OpenAIRE |
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