The Role of Quadruple Bonding in the Electron Transport through a Dimolybdenum Tetraacetate Molecule

Dmitry O Arentov; Maxim R Ryzhikov; Svetlana G Kozlova

doi:10.3390/molecules27206912

The Role of Quadruple Bonding in the Electron Transport through a Dimolybdenum Tetraacetate Molecule

Molecules. 2022 Oct 14;27(20):6912. doi: 10.3390/molecules27206912.

Authors

Dmitry O Arentov¹, Maxim R Ryzhikov¹, Svetlana G Kozlova¹

Affiliation

¹ Nikolaev Institute of Inorganic Chemistry SB RAS, Acad. Lavrentiev Ave. 3, 630090 Novosibirsk, Russia.

Abstract

A dimolybdenum tetraacetate (Mo₂(O₂CCH₃)₄) molecule is embedded between two electrodes formed by semi-infinite 1D monatomic chains of lithium, aluminum, and titanium atoms. Electron transport through the Mo₂(O₂CCH₃)₄ molecule is calculated. The role of quadrupole bonding in the transport properties of the studied systems is analyzed.

Keywords: DFT; Mo2(O2CCH3)4; NEGF; d-orbitals; electron transport.

Grants and funding

22-23-00245/Russian Science Foundation