College of Physics and Optoelectronics, Taiyuan University of Technology, Taiyuan 030024, People's Republic of China.
J Phys Condens Matter. 2012 Nov 7;24(44):445501. doi: 10.1088/0953-8984/24/44/445501. Epub 2012 Oct 9.
Using density functional theory and the non-equilibrium Green's function technique, we performed theoretical investigations on the magnetic and quantum transport properties of benzene-vanadium-borazine mixed organic/inorganic ligand sandwich clusters. The calculated results show that these finite sandwich clusters coupled to Ni electrodes exhibit novel quantum transport properties such as half-metallicity, negative differential resistance and spin-reversal effect, and can be viewed as a new kind of spin filter. However, for the infinite molecular wire, the ground state was identified as a ferromagnetic semiconductor with high stability. These findings suggest that the mixed organic/inorganic ligand sandwich clusters and molecular wires are promising materials for application in molecular electronics and spintronics.
我们运用密度泛函理论和非平衡格林函数技术，对苯-钒-硼嗪混合有机/无机配体夹心簇的磁性和量子输运性质进行了理论研究。计算结果表明，这些与 Ni 电极相连的有限夹心簇表现出新奇的量子输运性质，如半金属性、负微分电阻和自旋反转效应，可视为一种新型的自旋滤波器。然而，对于无限分子线，其基态被确定为具有高稳定性的铁磁性半导体。这些发现表明，混合有机/无机配体夹心簇和分子线是应用于分子电子学和自旋电子学的有前途的材料。
