Abstract
Using density functional theory and non-equilibrium Green's function technique, we performed theoretical investigations on the magnetic and transport properties of Fen(B3N3H6)n+1 (n = 1-4) sandwich clusters. The calculated results show that the clusters possess high magnetic moments owing to the unpaired dδ electrons. Furthermore, high spin-filter capability, negative differential resistance, and spin-reversal effect were found in the systems, and the possible physical origination of the phenomena was suggested. Our findings also indicate that the magnetic or electrical properties of the system could be controlled by cluster size, and these sandwich clusters are promising materials for application in molecular electronics or spintronics.
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