Mechanical force-induced manipulation of electronic conductance in a spin-crossover complex: a simple approach to molecular electronics

0531437 - ÚOCHB 2021 RIV GB eng J - Článek v odborném periodiku
Sarmah, Amrit - Hobza, Pavel
Mechanical force-induced manipulation of electronic conductance in a spin-crossover complex: a simple approach to molecular electronics.
Nanoscale Advances. Roč. 2, č. 7 (2020), s. 2907-2913. ISSN 2516-0230. E-ISSN 2516-0230
Grant CEP: GA ČR(CZ) GBP208/12/G016; GA ČR(CZ) GX19-27454X
Institucionální podpora: RVO:61388963
Klíčová slova: thermochemistry * approximation * resistance
Obor OECD: Physical chemistry
Impakt faktor: 4.553, rok: 2020
Způsob publikování: Open access
https://doi.org/10.1039/D0NA00285B

The atomic-scale technological sophistication from the last half-decade provides new avenues for the atom-by-atom fabrication of nanostructures with extraordinary precision. This urges the appraisal of the fabrication scheme layout for a modular nanoelectronic device based on an individual molecular complex. The mechanical force-induced distortion to the metal coordination sphere triggers a low-spin (LS) to high-spin (HS) electronic transition in the complex. The controlled structural distortions (relative to a specific bond-angle) are deemed to be the switching parameter for the observed spin-transitions. Mechanical stretching is the key to engineering a spin-state switch in the proposed molecular device. The spin-dependent reversible variation in the electronic conductance concurrent to the unique spin-states can be understood from the state-of-the-art Nonequilibrium Green's Function (NEGF) calculations. Combined with NEGF calculations, the DFT study further provides a qualitative perception of the electronic conductance in the two-terminal device architecture. From the transport calculations, there is also evidence of considerable fluctuation in the spin-dependent electronic conductance at the molecular junction with relative variations in the scattering limit. Subsequently, the present study shows significant advances in the transmission probabilities for the high-spin state of the Fe(II) complex. The results empower the progress of nanoelectronics at the single molecule level.
Trvalý link: http://hdl.handle.net/11104/0310102