Determination of exchange coupling constants in linear polyradicals by means of local spins

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This work extends the previously reported studies (Oliva et al. in Theor Chem Acc 132:1329, 2013, Theor Chem Acc 134:9, 2015) on electronic structures of simple polyhedral polyradicals constructed from s = ½ closo-carborane CB11H12 • structural units. Linear polyradical structures obtained from thes...

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Autores principales: Oña, Ofelia Beatriz, Alcoba, Diego Ricardo, Torre, Alicia, Lain, Luis, Massaccesi, Gustavo Ernesto, Oliva Enrich, Josep M.
Formato: Articulo
Lenguaje:Inglés
Publicado: 2017
Materias:
Física
Carboranes
Heisenberg spin hamiltonian
Spin exchange coupling constants
Spin population
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/99802
https://ri.conicet.gov.ar/11336/52178
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-99802
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Física
Carboranes
Heisenberg spin hamiltonian
Spin exchange coupling constants
Spin population
spellingShingle Física
Carboranes
Heisenberg spin hamiltonian
Spin exchange coupling constants
Spin population
Oña, Ofelia Beatriz
Alcoba, Diego Ricardo
Torre, Alicia
Lain, Luis
Massaccesi, Gustavo Ernesto
Oliva Enrich, Josep M.
Determination of exchange coupling constants in linear polyradicals by means of local spins
topic_facet Física
Carboranes
Heisenberg spin hamiltonian
Spin exchange coupling constants
Spin population
description This work extends the previously reported studies (Oliva et al. in Theor Chem Acc 132:1329, 2013, Theor Chem Acc 134:9, 2015) on electronic structures of simple polyhedral polyradicals constructed from s = ½ closo-carborane CB11H12 • structural units. Linear polyradical structures obtained from these units connected by means of –CH2– bridges are described in terms of their energies and local spins. The resulting spin states of these chains have been mapped onto a phenomenological Heisenberg spin Hamiltonian, providing the evaluation of spin exchange coupling constants and performing an analysis of their transferability. The eigenvalues of this Hamiltonian allow one to determine the ground spin state and the suitable combinations of spin orientations of the magnetic sites. We prove that the minimal energy in all these systems corresponds to the highest-spin state.
format Articulo
Articulo
author Oña, Ofelia Beatriz
Alcoba, Diego Ricardo
Torre, Alicia
Lain, Luis
Massaccesi, Gustavo Ernesto
Oliva Enrich, Josep M.
author_facet Oña, Ofelia Beatriz
Alcoba, Diego Ricardo
Torre, Alicia
Lain, Luis
Massaccesi, Gustavo Ernesto
Oliva Enrich, Josep M.
author_sort Oña, Ofelia Beatriz
title Determination of exchange coupling constants in linear polyradicals by means of local spins
title_short Determination of exchange coupling constants in linear polyradicals by means of local spins
title_full Determination of exchange coupling constants in linear polyradicals by means of local spins
title_fullStr Determination of exchange coupling constants in linear polyradicals by means of local spins
title_full_unstemmed Determination of exchange coupling constants in linear polyradicals by means of local spins
title_sort determination of exchange coupling constants in linear polyradicals by means of local spins
publishDate 2017
url http://sedici.unlp.edu.ar/handle/10915/99802
https://ri.conicet.gov.ar/11336/52178
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