Structure and Magnetism of VnBzn+1 Sandwich Clusters
- 10 February 2005
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 127 (9) , 2812-2813
- https://doi.org/10.1021/ja043807q
Abstract
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.Keywords
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