Abstract
The chemical bonds and magnetic and quantum transport properties of small-sized transition-metal-pentalene sandwich clusters TM2nPnn+1 (TM = V, Cr, Mn, Co, and Ni; n = 1, 2) were investigated by using density functional theory and nonequilibrium Green’s function method. Theoretical results show that TM2nPnn+1 sandwiches have high stabilities. The TM–TM bond order gradually decreases with the increase of 3d electron number of TM atoms and TM2nPnn+1 could exhibit different spin states. With Au as two electrodes, significant spin-filter capability was observed in TM2nPnn+1, and such a filter can be switched on/off by changing the spin state. In addition, giant magnetoresistance was also found in the systems. These interesting quantum transport properties indicate that TM2nPnn+1 sandwiches are promising materials for designing molecular junction with different functions.
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