Molecular magnetism in closo -azadodecaborane supericosahedrons

The connection of 12 s = 1/2 closo-azadodecaborane radical units (NB11H11•), where a hydrogen atom is removed from the nitrogen atom, produces a supericosahedron [(NB11H6•) 12]( S ), S being the total spin of the system. This work describes the study of the low-lying energy spin-projected states of...

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Detalles Bibliográficos
Autores principales: Oña, Ofelia Beatriz, Massaccesi, Gustavo Ernesto
Publicado: 2016
Materias:
Boron-nitrogen compounds
Heisenberg coupling constants
Heisenberg spin Hamiltonians
spin population
Atoms
Eigenvalues and eigenfunctions
Hamiltonians
Magnetism
Nitrogen
Nitrogen compounds
Coupling constants
Geometrical arrangements
Heisenberg coupling
Model Hamiltonians
Molecular magnetism
Spin orientations
Spin population
Hydrodesulfurization
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00268976_v114_n3-4_p400_Alcoba
http://hdl.handle.net/20.500.12110/paper_00268976_v114_n3-4_p400_Alcoba
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_00268976_v114_n3-4_p400_Alcoba
record_format dspace
spelling paper:paper_00268976_v114_n3-4_p400_Alcoba2023-06-08T14:54:01Z Molecular magnetism in closo -azadodecaborane supericosahedrons Oña, Ofelia Beatriz Massaccesi, Gustavo Ernesto Boron-nitrogen compounds Heisenberg coupling constants Heisenberg spin Hamiltonians spin population Atoms Eigenvalues and eigenfunctions Hamiltonians Magnetism Nitrogen Nitrogen compounds Coupling constants Geometrical arrangements Heisenberg coupling Heisenberg spin Hamiltonians Model Hamiltonians Molecular magnetism Spin orientations Spin population Hydrodesulfurization The connection of 12 s = 1/2 closo-azadodecaborane radical units (NB11H11•), where a hydrogen atom is removed from the nitrogen atom, produces a supericosahedron [(NB11H6•) 12]( S ), S being the total spin of the system. This work describes the study of the low-lying energy spin-projected states of this supericosahedron with two different geometrical arrangements, each nitrogen atom pointing (1) inwards or (2) outwards with respect to radial axes. These spin-projected states are mapped into a Heisenberg spin Hamiltonian, thus allowing the determination of coupling constants between magnetic sites. The eigenvalues of this model Hamiltonian then predict the ground spin state and the corresponding combinations of spin orientations of the magnetic centres. We show that the energy minimum in the [(Nin/outB11H6•)12]( S ) systems corresponds to a high-spin S = 6 state. © 2015 Taylor & Francis. 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. 2016 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00268976_v114_n3-4_p400_Alcoba http://hdl.handle.net/20.500.12110/paper_00268976_v114_n3-4_p400_Alcoba
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Boron-nitrogen compounds
Heisenberg coupling constants
Heisenberg spin Hamiltonians
spin population
Atoms
Eigenvalues and eigenfunctions
Hamiltonians
Magnetism
Nitrogen
Nitrogen compounds
Coupling constants
Geometrical arrangements
Heisenberg coupling
Heisenberg spin Hamiltonians
Model Hamiltonians
Molecular magnetism
Spin orientations
Spin population
Hydrodesulfurization
spellingShingle Boron-nitrogen compounds
Heisenberg coupling constants
Heisenberg spin Hamiltonians
spin population
Atoms
Eigenvalues and eigenfunctions
Hamiltonians
Magnetism
Nitrogen
Nitrogen compounds
Coupling constants
Geometrical arrangements
Heisenberg coupling
Heisenberg spin Hamiltonians
Model Hamiltonians
Molecular magnetism
Spin orientations
Spin population
Hydrodesulfurization
Oña, Ofelia Beatriz
Massaccesi, Gustavo Ernesto
Molecular magnetism in closo -azadodecaborane supericosahedrons
topic_facet Boron-nitrogen compounds
Heisenberg coupling constants
Heisenberg spin Hamiltonians
spin population
Atoms
Eigenvalues and eigenfunctions
Hamiltonians
Magnetism
Nitrogen
Nitrogen compounds
Coupling constants
Geometrical arrangements
Heisenberg coupling
Heisenberg spin Hamiltonians
Model Hamiltonians
Molecular magnetism
Spin orientations
Spin population
Hydrodesulfurization
description The connection of 12 s = 1/2 closo-azadodecaborane radical units (NB11H11•), where a hydrogen atom is removed from the nitrogen atom, produces a supericosahedron [(NB11H6•) 12]( S ), S being the total spin of the system. This work describes the study of the low-lying energy spin-projected states of this supericosahedron with two different geometrical arrangements, each nitrogen atom pointing (1) inwards or (2) outwards with respect to radial axes. These spin-projected states are mapped into a Heisenberg spin Hamiltonian, thus allowing the determination of coupling constants between magnetic sites. The eigenvalues of this model Hamiltonian then predict the ground spin state and the corresponding combinations of spin orientations of the magnetic centres. We show that the energy minimum in the [(Nin/outB11H6•)12]( S ) systems corresponds to a high-spin S = 6 state. © 2015 Taylor & Francis.
author Oña, Ofelia Beatriz
Massaccesi, Gustavo Ernesto
author_facet Oña, Ofelia Beatriz
Massaccesi, Gustavo Ernesto
author_sort Oña, Ofelia Beatriz
title Molecular magnetism in closo -azadodecaborane supericosahedrons
title_short Molecular magnetism in closo -azadodecaborane supericosahedrons
title_full Molecular magnetism in closo -azadodecaborane supericosahedrons
title_fullStr Molecular magnetism in closo -azadodecaborane supericosahedrons
title_full_unstemmed Molecular magnetism in closo -azadodecaborane supericosahedrons
title_sort molecular magnetism in closo -azadodecaborane supericosahedrons
publishDate 2016
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00268976_v114_n3-4_p400_Alcoba
http://hdl.handle.net/20.500.12110/paper_00268976_v114_n3-4_p400_Alcoba
work_keys_str_mv AT onaofeliabeatriz molecularmagnetisminclosoazadodecaboranesupericosahedrons
AT massaccesigustavoernesto molecularmagnetisminclosoazadodecaboranesupericosahedrons
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