Next Article in Journal
Synthesis and Self-Assembling Properties of Peracetylated β-1-Triazolyl Alkyl D-Glucosides and D-Galactosides
Next Article in Special Issue
Magnetic Aromaticity of Cycloporphyrin Nanorings
Previous Article in Journal
Dispersion of Micro Fibrillated Cellulose (MFC) in Poly(lactic acid) (PLA) from Lab-Scale to Semi-Industrial Processing Using Biobased Plasticizers as Dispersing Aids
Previous Article in Special Issue
Magnetic Shielding Study of Bonding and Aromaticity in Corannulene and Coronene
 
 
Article

Topological Analysis of Magnetically Induced Current Densities in Strong Magnetic Fields Using Stagnation Graphs

by 1,*,†, 1,† and 1,2,*,†
1
School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, UK
2
Hylleraas Centre for Quantum Molecular Sciences, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway
*
Authors to whom correspondence should be addressed.
These authors contributed equally to this work.
Academic Editors: Andrea Peluso and Guglielmo Monaco
Chemistry 2021, 3(3), 916-934; https://doi.org/10.3390/chemistry3030067
Received: 6 August 2021 / Revised: 23 August 2021 / Accepted: 24 August 2021 / Published: 26 August 2021
Stagnation graphs provide a useful tool to analyze the main topological features of the often complicated vector field associated with magnetically induced currents. Previously, these graphs have been constructed using response quantities appropriate for modest applied magnetic fields. We present an implementation capable of producing these graphs in arbitrarily strong magnetic fields, using current-density-functional theory. This enables us to study how the topology of the current vector field changes with the strength and orientation of the applied magnetic field. Applications to CH4, C2H2 and C2H4 are presented. In each case, we consider molecular geometries optimized in the presence of the magnetic field. The stagnation graphs reveal subtle changes to this vector field where the symmetry of the molecule remains constant. However, when the electronic state and symmetry of the corresponding equilibrium geometry changes with increasing field strength, the changes to the stagnation graph are extensive. We expect that the approach presented here will be helpful in interpreting changes in molecular structure and bonding in the strong-field regime. View Full-Text
Keywords: current densities; strong magnetic fields; topology; stagnation graph; london atomic orbitals; current density functional theory; geometry optimization current densities; strong magnetic fields; topology; stagnation graph; london atomic orbitals; current density functional theory; geometry optimization
Show Figures

Figure 1

MDPI and ACS Style

Irons, T.J.P.; Garner, A.; Teale, A.M. Topological Analysis of Magnetically Induced Current Densities in Strong Magnetic Fields Using Stagnation Graphs. Chemistry 2021, 3, 916-934. https://doi.org/10.3390/chemistry3030067

AMA Style

Irons TJP, Garner A, Teale AM. Topological Analysis of Magnetically Induced Current Densities in Strong Magnetic Fields Using Stagnation Graphs. Chemistry. 2021; 3(3):916-934. https://doi.org/10.3390/chemistry3030067

Chicago/Turabian Style

Irons, Tom J. P., Adam Garner, and Andrew M. Teale. 2021. "Topological Analysis of Magnetically Induced Current Densities in Strong Magnetic Fields Using Stagnation Graphs" Chemistry 3, no. 3: 916-934. https://doi.org/10.3390/chemistry3030067

Find Other Styles

Article Access Map by Country/Region

1
Back to TopTop