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, Massaccesi, Gustavo Ernesto
Publicado: 2017
Materias:
Carboranes
Heisenberg spin Hamiltonian
Spin exchange coupling constants
Spin population
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v136_n3_p_Ona
http://hdl.handle.net/20.500.12110/paper_1432881X_v136_n3_p_Ona
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling paper:paper_1432881X_v136_n3_p_Ona2023-06-08T16:14:16Z Determination of exchange coupling constants in linear polyradicals by means of local spins Oña, Ofelia Beatriz Massaccesi, Gustavo Ernesto Carboranes Heisenberg spin Hamiltonian Spin exchange coupling constants Spin population 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. © 2017, Springer-Verlag Berlin Heidelberg. Fil:Oña, O.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Massaccesi, G.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2017 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v136_n3_p_Ona http://hdl.handle.net/20.500.12110/paper_1432881X_v136_n3_p_Ona
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Carboranes
Heisenberg spin Hamiltonian
Spin exchange coupling constants
Spin population
spellingShingle Carboranes
Heisenberg spin Hamiltonian
Spin exchange coupling constants
Spin population
Oña, Ofelia Beatriz
Massaccesi, Gustavo Ernesto
Determination of exchange coupling constants in linear polyradicals by means of local spins
topic_facet 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. © 2017, Springer-Verlag Berlin Heidelberg.
author Oña, Ofelia Beatriz
Massaccesi, Gustavo Ernesto
author_facet Oña, Ofelia Beatriz
Massaccesi, Gustavo Ernesto
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 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v136_n3_p_Ona
http://hdl.handle.net/20.500.12110/paper_1432881X_v136_n3_p_Ona
work_keys_str_mv AT onaofeliabeatriz determinationofexchangecouplingconstantsinlinearpolyradicalsbymeansoflocalspins
AT massaccesigustavoernesto determinationofexchangecouplingconstantsinlinearpolyradicalsbymeansoflocalspins
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