Abstract:
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.
Registro:
Documento: |
Artículo
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Título: | Molecular magnetism in closo -azadodecaborane supericosahedrons |
Autor: | Alcoba, D.R.; Oña, O.B.; Massaccesi, G.E.; Torre, A.; Lain, L.; Notario, R.; Oliva, J.M. |
Filiación: | Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Buenos Aires, 1428, Argentina Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Ciudad Universitaria, Buenos Aires, 1428, Argentina Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad Nacional de la Plata, CCT la Plata, Consejo Nacional de Investigaciones Científicas y Técnicas, Diag. 113 y 64 (S/N), Sucursal 4, CC 16, La Plata, 1900, Argentina Departamento de Ciencias Exactas, Ciclo Básico Común, Universidad de Buenos Aires, Ciudad Universtaria, Buenos Aires, 1428, Argentina Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad Del País Vasco, Apdo. 644, Bilbao, E-48080, Spain Instituto de Química Física Rocasolano, Consejo Superior de Investigaciones Científicas, Madrid, 28006, Spain
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Palabras clave: | 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 |
Año: | 2016
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Volumen: | 114
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Número: | 3-4
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Página de inicio: | 400
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Página de fin: | 406
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DOI: |
http://dx.doi.org/10.1080/00268976.2015.1076900 |
Título revista: | Molecular Physics
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Título revista abreviado: | Mol. Phys.
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ISSN: | 00268976
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CODEN: | MOPHA
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Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00268976_v114_n3-4_p400_Alcoba |
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Citas:
---------- APA ----------
Alcoba, D.R., Oña, O.B., Massaccesi, G.E., Torre, A., Lain, L., Notario, R. & Oliva, J.M.
(2016)
. Molecular magnetism in closo -azadodecaborane supericosahedrons. Molecular Physics, 114(3-4), 400-406.
http://dx.doi.org/10.1080/00268976.2015.1076900---------- CHICAGO ----------
Alcoba, D.R., Oña, O.B., Massaccesi, G.E., Torre, A., Lain, L., Notario, R., et al.
"Molecular magnetism in closo -azadodecaborane supericosahedrons"
. Molecular Physics 114, no. 3-4
(2016) : 400-406.
http://dx.doi.org/10.1080/00268976.2015.1076900---------- MLA ----------
Alcoba, D.R., Oña, O.B., Massaccesi, G.E., Torre, A., Lain, L., Notario, R., et al.
"Molecular magnetism in closo -azadodecaborane supericosahedrons"
. Molecular Physics, vol. 114, no. 3-4, 2016, pp. 400-406.
http://dx.doi.org/10.1080/00268976.2015.1076900---------- VANCOUVER ----------
Alcoba, D.R., Oña, O.B., Massaccesi, G.E., Torre, A., Lain, L., Notario, R., et al. Molecular magnetism in closo -azadodecaborane supericosahedrons. Mol. Phys. 2016;114(3-4):400-406.
http://dx.doi.org/10.1080/00268976.2015.1076900