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Magnetic and Quantum Transport Properties of Small-Sized Transition-Metal-Pentalene Sandwich Cluster

Author(s):

Zhi Yang, Donghong Wang, Xuguang Liu, Li-Chun Xu, Shijie Xiong, Bingshe Xu

Journal:

The Journal of Physical Chemistry C

Year:

2014

Volume:

118

Pages

29695–29703

DOI:

10.1021/jp511443j

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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