期刊论文

Zhang, Zhen-Hua;Jiang, Xiang-Wei

英文

Carbon

0008-6223

2017

113

18-25

10.1016/j.carbon.2016.11.021

This work was supported by the National Natural Science Foundation of China (Grant Nos. 11674039 , 51302022 , 11574304 , 61371065 and 61404011 ), the Hunan Provincial Natural Science Foundation of China (Grant Nos. 2015JJ2013 , 2015JJ2009 , 2015JJ3001 and 2015JJ3002 ), the Scientific Research Fund of Hunan Provincial Education Department (Grant Nos. 14A013 and 15A004 ), and the Construct Program of the Key Discipline in Hunan Province, Aid Program for Science and Technology Innovative Research Team in Higher Educational Institutions of Hunan Province. X. W. Jiang acknowledges the support to this work by the Youth Innovation Promotion Association CAS .

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Controlling magnetic transport through a single molecule remains one of the most fundamental challenges of spin electronics. Here, we investigate the effects of the redox reaction on the magnetic transport properties of a single anthraquinone (AQ) molecule connected to zigzag graphene nanoribbon electrodes by using the non-equilibrium Green's function formalism with density functional theory. Two kinds of contacted types, isomeric AQ-14 and AQ-15, are considered in this work. The results show the excellent spin-filtering with 100% spin filterin...