Topology Dictates Magnetic and Conductive Properties of a π-Stacked System: Insight into Possible Coexistence of Magnetic and Conductive Systems

Tsuji, Yuta; Okazawa, Kazuki; Kurino, Keita; Yoshizawa, Kazunari

doi:10.1021/acs.jpcc.1c10502

Cited by 5 publications

(2 citation statements)

References 126 publications

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“…通过了解影响电子传输特性的因素, 可以根据需要自下而上地定制分子尺度的功能单元 [5][6][7] . 因此, 控制单分子器件的性质 (如电导、光学和磁性)将成为科学研究的重点 [8][9][10] .…”

Section: 引言unclassified

Quantum interference and spin transport in M-OPE molecular devices controlled by N or B atom substitution

Peng,

Deng,

Liu

et al. 2024

Acta Phys. Sin.

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In this paper, the first-principles method based on density functional theory and non-equilibrium Green's function is used to investigates the modulation of quantum interference and spin transport in N and B atom substituted meta-phenylene (M-OPE) molecular devices. The zero bias spin transmission spectrum of M-OPE molecular devices shows that HOMO and LUMO are located at higher energy positions on both sides of the Fermi level, and there is a clear transmission spectrum valley (anti resonance peak) on the right side of the Fermi level. This indicates that M-OPE molecules are typical destructive quantum interference molecular systems. Research has found that N and B atoms replace carbon atoms at positions 1, 2, and 3 on the central ring of the molecule, which have different degrees of suppression on the original destructive quantum interference of M-OPE molecular devices. The substitution of N and B atoms at position 1 has no effect on the original destructive quantum interference of M-OPE molecular devices, while the substitution of N and B atoms at positions 2 and 3 significantly suppresses the original destructive quantum interference of M-OPE molecular devices. Therefore, there is a significant difference in the electrical conductivity of devices with N and B atoms at different positions, with the order of electrical conductivity values being N2＞N3＞N1 and B2＞B3＞B1. The study also found that the spin current value of devices with B atom substitution is significantly higher than that of devices with N atom substitution. After the substitution of B atom at position 2, the spin current value of the device under negative bias is significantly greater than that under positive bias, exhibiting a significant spin rectification effect. Based on the extended curled arrow rule proposed by Luke et al. to predict the behavior of quantum interference effects, we explain the physical mechanism by which N and B protons at different positions have different effects on the cancellation of quantum interference in M-OPE molecular devices. The results of the quantum interference and spin transport regulation of molecular systems by the substitution of B and N atoms obtained in this article can provide theoretical guidance for the further application of heterocyclic aromatic hydrocarbons in molecular electronics.

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Section: 引言unclassified

Quantum interference and spin transport in M-OPE molecular devices controlled by N or B atom substitution

Peng,

Deng,

Liu

et al. 2024

Acta Phys. Sin.

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“…Organic radicals are interesting candidates for the preparation of novel organic (semi)conductors and magnetic materials. − Their interesting properties are usually a result of close intermolecular contact. Due to short distances, stacking favors overlap of π-electron systems of contiguous radicals, which plays a key role in determining electrical properties of crystals. − ,, The π-stacked dimer, which may be considered as a reliable supramolecular synthon, is energetically the most favorable arrangement.…”

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confidence: 99%

One-Dimensional π-Stacks of Pancake-Bonded 5,6-Dichloro-2,3-dicyanosemiquinone Radical Anions

Stanić

Barišić

Pajić

et al. 2022

Crystal Growth & Design

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A series of six novel salts of 5,6-dichloro-2,3-dicyanosemiquinone (DDQ) radical anions with aromatic cations is studied by structural characterization, magnetization, and conductivity measurements. Different types of stacking of DDQ radicals, which determine electrical and magnetic properties, are observed: regular stacks of equidistant radicals (resulting in semiconductivity along the direction of stacking), stacks of pancake-bonded dimers, isolated pancake-bonded dimers, and mixed stacks comprising DDQ radicals and aromatic cations. General features of pancake bonding of DDQ radicals are defined: parallel ring planes, offset along the carbonyl•••carbonyl axis by 2.05−2.15 Å, and interplanar separations of 2.90−2.95 Å (for pancake-bonded dimers) or 3.08−3.24 Å (for regular stacks of equidistant radicals).

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π-Stacking among the Anthracenyl Groups of a Copper Complex Resulted in Doubling of Unit Cell Volume To Provide New Polymorphs

Singh

Baruah

2023

ACS Omega

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T w o p o l y m o r p h s o f t h e 9 -N -( 3imidazolylpropylamino)methylanthracene (Hanthraimmida) containing hydrated copper(II)-2,6-pyridinedicarboxylate complex are reported. The two polymorphs have either lamellar or Herringbone arrangements of π-stacks among the anthracenyl groups of organocation. The difference between the two polymorphs originated from having face-to-face stacking arrangements between the two anthracenyl groups of the symmetry independent cations within the unit cell in one of the polymorphs. The π-stacked anthracenyl groups in consecutive layers of the polymorphs are oriented in one direction in the polymorph designated as P1, whereas the polymorph designated as P2 has such orientations in opposite directions. The unit cell volume of the polymorph P2 (Z = 4) has approximately twice the volume of the polymorph P1 (Z = 2); it happend due to coalescence of two unit cells of P1 in the ab-crystallographic plane. A mixed methanol/water solvate of the copper complex is also reported. It has a channel-like arrangement of the cations; has the anions and the solvents within the cation embraced channel-like enclosures. This complex is unstable, once taken out from the methanol solvent, it transforms in real time to P2 by replacements of the methanol molecules by water molecules.

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Topology Dictates Magnetic and Conductive Properties of a π-Stacked System: Insight into Possible Coexistence of Magnetic and Conductive Systems

Cited by 5 publications

References 126 publications

Quantum interference and spin transport in M-OPE molecular devices controlled by N or B atom substitution

Quantum interference and spin transport in M-OPE molecular devices controlled by N or B atom substitution

One-Dimensional π-Stacks of Pancake-Bonded 5,6-Dichloro-2,3-dicyanosemiquinone Radical Anions

π-Stacking among the Anthracenyl Groups of a Copper Complex Resulted in Doubling of Unit Cell Volume To Provide New Polymorphs

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