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Quantum Conductance of μ-Borolyl Triple-Decker Sandwich Complexes

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journal contribution
posted on 01.07.2010, 00:00 by Hong Seok Kang
Using a nonequilibrium Green’s function method combined with density functional theory, we have calculated the quantum conductance of a recently synthesized μ-borolyl triple-decker sandwich complex, in which Ru and Co ions are sandwiched between three five-membered rings. The current−voltage characteristics of the complex when connected to Au (111) wire exhibit a strong nonlinear and asymmetric behavior at applied bias, in which multiple negative differential resistance (NDR) effects are observed. Our detailed analysis shows that the origin of the effect is quite diverse: this diversity can be attributed to the existence of a narrow bulk or surface electrode density of states and the alignment and misalignment of d-states of two metal ions. The substitution effect has been also investigated by replacing hydrogen atoms on the central ring with electronegative chlorine atoms.