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

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...

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Bibliographic Details
Published in:Molecules (Basel, Switzerland) Switzerland), 2022-10, Vol.27 (20), p.6912
Main Authors: Arentov, Dmitry O., Ryzhikov, Maxim R., Kozlova, Svetlana G.
Format: Article
Language:English
Subjects:
Aluminum
d-orbitals
DFT
Electrodes
Electron transport
Energy
Lithium
Mo2(O2CCH3)4
NEGF
Quadrupoles
Transport properties
Wire
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Summary: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.
ISSN:1420-3049
1420-3049
DOI:10.3390/molecules27206912