Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf

1 Publication

Polyoxoplatinates as Covalently Dynamic Electron Sponges and Molecular Electronics Materials

Kondinski, A.; Ghorbani Asl, M.

Dynamic covalent chemistry is an adaptive approach that utilizes thermodynamic equilibriums towards tailoring the structural and the electronic properties of molecular assemblies. The primary application of the latter approach lies in the design of organic self-healing materials, sensors, and actuators. Herein we apply density functional theory (DFT) to explore the structural, electronic and transport properties of the [Pt₁₂O8(SO₄)₁₂]⁴⁻ cluster and its derivatives. The cluster is a polyoxometalate (POM) that exhibits six {O−Pt−Pt−O} moieties. The latter moieties are redox responsive and covalently dynamic, allowing the POM to store up to twelve electrons. In our proposed Au/POM/Au junction, the simulations show that the electron conduction strongly depends on the redox of POM but more weakly on its rotations with respect to the Au surface. Moreover, the POM shows promising spin-polarized current behaviour, which can be modulated using bias and gate voltages.

Keywords: polyoxometalates (POMs); platinum; computational modelling; DFT; charge storage; molecular electronics

Publ.-Id: 33445