title: The magnetic and quantum transport properties of benzene-vanadium-borazine mixed sandwich clusters: a new kind of spin filter.
abstract: 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.
authors.affiliation: College of Physics and Optoelectronics, Taiyuan University of Technology, Taiyuan 030024, People's Republic of China. yangzhi@tyut.edu.cn
authors.forename: Zhi
authors.initials: Z
authors.lastname: Yang
authors.forename: Shaoding
authors.initials: S
authors.lastname: Liu
authors.forename: Xuguang
authors.initials: X
authors.lastname: Liu
authors.forename: Yongzhen
authors.initials: Y
authors.lastname: Yang
authors.forename: Xiuyan
authors.initials: X
authors.lastname: Li
authors.forename: Shijie
authors.initials: S
authors.lastname: Xiong
authors.forename: Bingshe
authors.initials: B
authors.lastname: Xu