Molecular Magnetism In Closo-Azadodecaborane Supericosahedrons

D.R. ALCOBA; O.B. OÑA; G.E. MASSACCESI; A. TORRE; L. LAIN; R. NOTARIO; J.M. OLIVA

MOLECULAR PHYSICS

TAYLOR & FRANCIS LTD

Lugar: Londres; Año: 2016 vol. 114 p. 400 - 406

0026-8976

The combination of twelve s = ½ aza-closo-dodecaboran-1-yl radical units (NB11H11.) produces a supericosahedron [(NB11H6.)12](S), being S 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 (i) inwards or (ii) outwards with respect to the radial axis of the supericosahedron. These spin-projected states are fitted into a Heisenberg spin Hamiltonian what allows one the calculation of coupling constants between magnetic sites. The eigenvalues of this model Hamiltonian then predict the ground spin state and the prefereed combinations of spin orientations of the magnetic centers. We show that the energy minimum in the [(Nin/outB11H6.)12](S) systems corresponds to a high-spin S = 6 state.