Spin State Switching in Heptauthrene Nanostructure by Electric Field: Computational Study

Recent experimental studies proved the presence of the triplet spin state in atomically precise heptauthrene nanostructure of nanographene type (composed of two interconnected triangles with zigzag edge). In the paper, we report the computational study predicting the possibility of controlling this...

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Bibliographic Details
Published in:International journal of molecular sciences 2021-12, Vol.22 (24), p.13364
Main Author: Szałowski, Karol
Format: Article
Language:English
Subjects:
Antiferromagnetism
Computational Chemistry - methods
Computer applications
Computer Simulation
Electric fields
Electricity
Geometry
Graphene
Graphite - chemistry
Information storage
Magnetic Fields
Magnetics
Magnetism
Models, Chemical
Nanostructures
Optical properties
Phase diagrams
Quantum dots
Quantum Theory
Spin Labels - chemical synthesis
Spin Trapping - methods
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Summary:Recent experimental studies proved the presence of the triplet spin state in atomically precise heptauthrene nanostructure of nanographene type (composed of two interconnected triangles with zigzag edge). In the paper, we report the computational study predicting the possibility of controlling this spin state with an external in-plane electric field by causing the spin switching. We construct and discuss the ground state magnetic phase diagram involving S=1 (triplet) state, S=0 antiferromagnetic state and non-magnetic state and predict the switching possibility with the critical electric field of the order of 0.1 V/Å. We discuss the spin distribution across the nanostructure, finding its concentration along the longest zigzag edge. To model our system of interest, we use the mean-field Hubbard Hamiltonian, taking into account the in-plane external electric field as well as the in-plane magnetic field (in a form of the exchange field from the substrate). We also assess the effect of uniaxial strain on the magnetic phase diagram.
ISSN:1422-0067
1661-6596
1422-0067
DOI:10.3390/ijms222413364