Anisotropy induced Kondo splitting in a mechanically stretched molecular junction: A first-principles based study

The Journal of Chemical Physics
Xiaoli WangYiJing Yan

Abstract

The magnetic anisotropy and Kondo phenomena in a mechanically stretched magnetic molecular junction are investigated by combining the density functional theory (DFT) and hierarchical equations of motion (HEOM) approach. The system is comprised of a magnetic complex Co(tpy-SH)2 sandwiched between adjacent gold electrodes, which is mechanically stretched in experiments done by Parks et al. [Science 328, 1370 (2010)]. The electronic structure and mechanical property of the stretched system are investigated via the DFT calculations. The HEOM approach is then employed to characterize the Kondo resonance features, based on the Anderson impurity model parameterized from the DFT results. It is confirmed that the ground state prefers the S = 1 local spin state. The structural properties, the magnetic anisotropy, and corresponding Kondo peak splitting in the axial stretching process are systematically evaluated. The results reveal that the strong electron correlations and the local magnetic properties of the molecule magnet are very sensitive to structural distortion. This work demonstrates that the combined DFT+HEOM approach could be useful in understanding and designing mechanically controlled molecular junctions.

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Citations

Jul 24, 2018·Journal of Physics. Condensed Matter : an Institute of Physics Journal·David Jacob
Oct 12, 2018·Physical Chemistry Chemical Physics : PCCP·Yu WangJinlong Yang
Jun 4, 2020·The Journal of Chemical Physics·Lu HanVladimir Chernyak
Dec 16, 2019·The Journal of Chemical Physics·Yu WangJinlong Yang
Jun 25, 2018·The Journal of Chemical Physics·Lu HanYiJing Yan

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