Molecular magnetism in closo-azadodecaborane supericosahedrons. (16th February 2016)

• Record Type: Journal Article
• Authors: Alcoba, Diego R.; Oña, Ofelia B.; Massaccesi, Gustavo E.; Torre, Alicia; Lain, Luis; Notario, Rafael; Oliva, Josep M.
• Is Part Of: Molecular physics. Volume 114:Number 3/4(2016)
• Page Start: 400
• Page End: 406
• Publication Date: 2016-02-16
• Subjects: Boron–nitrogen compounds -- spin population -- Heisenberg spin Hamiltonians -- Heisenberg coupling constants; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2015.1076900
• Languages: English
• ISSNs: 0026-8976

Abstract

ABSTRACT: The connection of 12 s = ½ closo -azadodecaborane radical units (NB11 H11 ), where a hydrogen atom is removed from the nitrogen atom, produces a supericosahedron [(NB11 H6 )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/out B11 H6 )12 ] ( S ) systems corresponds to a high-spin S = 6 state. Abstract : Geometrical arrangement of the supericosahedrons.