Understanding Current Density in Molecules Using Molecular Orbitals

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Standard

Understanding Current Density in Molecules Using Molecular Orbitals. / Bro-Jørgensen, William; Solomon, Gemma C.

I: The journal of physical chemistry. A, Bind 127, Nr. 43, 2023, s. 9003-9012.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Bro-Jørgensen, W & Solomon, GC 2023, 'Understanding Current Density in Molecules Using Molecular Orbitals', The journal of physical chemistry. A, bind 127, nr. 43, s. 9003-9012. https://doi.org/10.1021/acs.jpca.3c04631

APA

Bro-Jørgensen, W., & Solomon, G. C. (2023). Understanding Current Density in Molecules Using Molecular Orbitals. The journal of physical chemistry. A, 127(43), 9003-9012. https://doi.org/10.1021/acs.jpca.3c04631

Vancouver

Bro-Jørgensen W, Solomon GC. Understanding Current Density in Molecules Using Molecular Orbitals. The journal of physical chemistry. A. 2023;127(43):9003-9012. https://doi.org/10.1021/acs.jpca.3c04631

Author

Bro-Jørgensen, William ; Solomon, Gemma C. / Understanding Current Density in Molecules Using Molecular Orbitals. I: The journal of physical chemistry. A. 2023 ; Bind 127, Nr. 43. s. 9003-9012.

Bibtex

@article{4cba80b550404d2880230d76bc14f0c5,
title = "Understanding Current Density in Molecules Using Molecular Orbitals",
abstract = "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.",
author = "William Bro-J{\o}rgensen and Solomon, {Gemma C.}",
year = "2023",
doi = "10.1021/acs.jpca.3c04631",
language = "English",
volume = "127",
pages = "9003--9012",
journal = "Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "43",

}

RIS

TY - JOUR

T1 - Understanding Current Density in Molecules Using Molecular Orbitals

AU - Bro-Jørgensen, William

AU - Solomon, Gemma C.

PY - 2023

Y1 - 2023

N2 - 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.

AB - 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.

U2 - 10.1021/acs.jpca.3c04631

DO - 10.1021/acs.jpca.3c04631

M3 - Journal article

C2 - 37856785

AN - SCOPUS:85175878342

VL - 127

SP - 9003

EP - 9012

JO - Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

JF - Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

SN - 1089-5639

IS - 43

ER -

ID: 373873247