| Autor: |
Bro-Jørgensen W; Department of Chemistry and Nano-Science Center, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen, Denmark., Solomon GC; Department of Chemistry and Nano-Science Center, University of Copenhagen, Universitetsparken 5, DK-2100 Copenhagen, Denmark.; NNF Quantum Computing Programme, Niels Bohr Institute, University of Copenhagen, 2100 Copenhagen, Denmark. |
| Jazyk: |
angličtina |
| Zdroj: |
The journal of physical chemistry. A [J Phys Chem A] 2023 Nov 02; Vol. 127 (43), pp. 9003-9012. Date of Electronic Publication: 2023 Oct 19. |
| DOI: |
10.1021/acs.jpca.3c04631 |
| Abstrakt: |
While the use of molecular orbitals (MOs) and their isosurfaces to explain physical phenomena in chemical systems is a time-honored tool, we show that the nodes are an equally important component for understanding the current density through single-molecule junctions. We investigate three different model systems consisting of an alkane, alkene, and even [ n ]cumulene and show that we can explain the form of the current density using the MOs of the molecule. Essentially, the MOs define the region in which current can flow and their gradients define the direction in which current flows within that region. We also show that it is possible to simplify the current density for improved understanding by either partitioning the current density into more chemically intuitive parts, such as σ- and π-systems, or by filtering out MOs with negligible contributions to the overall current density. Our work highlights that it is possible to infer a non-equilibrium property (current density) given only equilibrium properties (MOs and their gradients), and this, in turn, grants deeper insight into coherent electron transport. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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