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

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• 作者：Zhi Yang ; Donghong Wang ; Xuguang Liu ; Li-Chun Xu ; Shijie Xiong ; Bingshe Xu
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：December 26, 2014
• 年：2014
• 卷：118
• 期：51
• 页码：29695-29703
• 全文大小：513K
• ISSN：1932-7455

文摘

The chemical bonds and magnetic and quantum transport properties of small-sized transition-metal-pentalene sandwich clusters TM_2nPn_n+1 (TM = V, Cr, Mn, Co, and Ni; n = 1, 2) were investigated by using density functional theory and nonequilibrium Green鈥檚 function method. Theoretical results show that TM_2nPn_n+1 sandwiches have high stabilities. The TM鈥揟M bond order gradually decreases with the increase of 3d electron number of TM atoms and TM_2nPn_n+1 could exhibit different spin states. With Au as two electrodes, significant spin-filter capability was observed in TM_2nPn_n+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 TM_2nPn_n+1 sandwiches are promising materials for designing molecular junction with different functions.