Abstract
The electron conductivity of an extended metal atom chain (EMAC) that consisted of penta-nickel(II) ions bridged by oligo-α-pyridylamino ligands was examined by density functional theory (DFT) and elastic scattering Green’s functions (ESGF) calculations. The calculated results revealed that an intramolecular ferromagnetic (FM) coupling state showed a higher conductivity in comparison with an anti-ferromagnetic (AFM) coupling state. The present results suggest the potential of the complex as a molecular switch as well as a molecular wire.
Highlights
A technology to manipulate single molecules has been developing to realize molecule-based devices
Our groupofalso has investigated the magnetic properties and electron single-molecule, the electron conductivities of various magnetic molecules have been estimated by conductivities of a series of the extended metal atom chain (EMAC) that consist of nickel(II) ions bridged by oligo-α-pyridylamino theoretical calculations
In order to make a simple formulation and to connect to the broken-symmetry calculations for open-shell systems, we focused on the elastic scattering Green’s functions (ESGF) method that was originally proposed by Mujica and Luo and improved it for a spin-polarized system [25,29,30,31,32]
Summary
A technology to manipulate single molecules has been developing to realize molecule-based devices. [M7 (teptra) X2 ], [Ni11 (tentra) Cl2 ](PF6 ) (tpda: tripyridyldiamine, teptra: tetrapyridyldiamine, tentra: tetra-naphthyridyltri-amide, M: Cr, Co, Ni, etc., and X : Cl, CN, N3 , NCS, etc.) [16,17,18,19] They have reported the magnetic properties of those complexes in addition to their ability of electron. Our groupofalso has investigated the magnetic properties and electron single-molecule, the electron conductivities of various magnetic molecules have been estimated by conductivities of a series of the EMACs that consist of nickel(II) ions bridged by oligo-α-pyridylamino theoretical calculations [23,24]. Very conductivity of the tri-nickel(II) complex [Ni3(dpa)4(NCS)2] strongly depends on its intra-molecular recently, in addition, we [28]. We discuss some designing guidelines to realize the most effective molecular switch by using the spin state of open-shell molecules
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