Structure and magnetism of VnBz(n+1) sandwich clusters.
Results on structural, energetic, electronic, and magnetic properties of linear sandwich VnBzn+1 clusters obtained using high-accuracy density functional computations are presented and analyzed. Energetically close-lying configurations and states of different spin-multiplicities are identified. The computed characteristics are in good agreement with the available experimental data. The computations predict that the most stable forms of the clusters in the size range n >/= 4 are chiral. This feature, combined with the magnetism of these systems, makes them of potential importance as building blocks of nanosystems with coupled optical and magnetic functionalities.
Wang
Jinlan
J
Chemistry Division, Argonne National Laboratory, Argonne, Illinois 60439, USA.
Acioli
Paulo H
PH
Jellinek
Julius
J