Antiferromagnetic interactions in the quarter-filled organic conductor (EDO-TTF)2PF6

Literature Information

Publication Date 2011-06-03
DOI 10.1039/C0CP02450C
Impact Factor 3.676
Authors

Michael Filatov


View Original

Abstract

The ground state electronic structure of the high-temperature (HT) and the low-temperature (LT) phases of (EDO-TTF)2PF6 is investigated using the embedded cluster approach in combination with the density functional method designed to describe the strong non-dynamic electron correlation. It is found that, in the HT phase, the unpaired electron spins located on pairs of neighbouring EDO-TTF molecules are antiferromagnetically coupled along the stacking direction with the Heisenberg exchange integral J = −655 cm−1. In the LT phase, the unpaired spins located on the cationic EDO-TTF molecules are coupled antiferromagnetically with J values strongly alternating along the stacking axis of the crystal thus rendering it diamagnetic. The parameters of the extended Hubbard model are evaluated and the conductance properties of the two phases are estimated using these parameters. It is suggested to investigate the charge and spin excitations in the two phases of (EDO-TTF)2PF6 with the use of angle-resolved photoemission spectroscopy.

Related Literature

A facile method to fabricate a porous Si/C composite with excellent cycling stability for use as the anode in a lithium ion battery

Xiaosong Zhang, Le Zhou, Yi Zhang, Shunrong Yan, Junjie Huang, Zebo Fang

2019-10-11 Communication

DOI: 10.1039/C9CC06661F

An ultrasensitive electrochemiluminescence biosensor for nuclear factor kappa B p50 based on the proximity hybridization-induced hybridization chain reaction

Xiaocui Huang, Ying Zhang, Wen Xu, Wei Xu, Longhua Guo, Bin Qiu, Zhenyu Lin

2019-10-10 Communication

DOI: 10.1039/C9CC06210F

A label-free turn ON–OFF chemiluminescence strategy for lysozyme detection by target-triggered Cu2−xSe aggregation

Hong Yan Zou, Fang Fang Zhang, Qing Juan Guo, Tong Yang

2019-07-24 Paper

DOI: 10.1039/C9AY01288E

Cu(i)–SNS complexes for outer-sphere hydroboration and hydrosilylation of carbonyls

Matthew R. Elsby, R. Tom Baker

2019-10-28 Communication

DOI: 10.1039/C9CC07266G

Facile synthesis of yolk–shell structured Si–C nanocomposites as anodes for lithium-ion batteries

Lei Pan, Haibin Wang, Dacheng Gao, Shengyang Chen, Lei Tan, Lei Li

2014-04-14 Communication

DOI: 10.1039/C4CC01728E

Isolation of stable non cyclic 1,2-disulfoxides. Revisiting the thermolysis of S-aryl sulfinimines‡

Willian Lewis, Robert A. Stockman

2014-09-01 Communication

DOI: 10.1039/C4CC05751A

A differential extended gate-AlGaN/GaN HEMT sensor for real-time detection of ionic pollutants

Bin Miao, Jian Zhang, Bin Zeng, Jiadong Li

2019-07-16 Paper

DOI: 10.1039/C9AY01019J

Front cover

Cover

DOI: 10.1039/C9AY90135C

Contents list

Front/Back Matter

DOI: 10.1039/C9AY90145K

You might also like

Compound Q&A

What are the main uses of 1H-Indazole-6-carbonitrile (CAS: 141290-59-7)?

1H-Indazole-6-carbonitrile finds applications in pharmaceuticals, where it serve...

141290-59-71H-Indazole-6-carbon...
Compound Q&A

How should waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) be handled?

Waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) should be collecte...

2997-85-5Dioctyl (2E)-2-buten...
Compound Q&A

What industries use Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide (CAS: 68291-98-5)?

Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide is primarily used in pharmac...

68291-98-5Sodium [(1,2-benzoxa...
Compound Q&A

Are there alternatives to Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxylate (CAS: 741709-66-0) in synthesis?

Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxyla...

741709-66-0Dimethyl 4-(4,4,5,5-...
Compound Q&A

How should waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) be handled?

Waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) should be manage...

80714-39-22-Fluoro-6-hydrazino...
Compound Q&A

What is 6-Formyl-2-pyridinecarboxylic acid (CAS: 499214-11-8)?

6-Formyl-2-pyridinecarboxylic acid is an organic compound with the molecular for...

499214-11-86-Formyl-2-pyridinec...
900874-91-13-(3,4-dimethoxyphen...
Compound Q&A

How is 9H-Tribenzo[b,d,f]azepine (CAS: 29875-73-8) typically synthesized?

9H-Tribenzo[b,d,f]azepine is typically synthesized via a multi-step process invo...

29875-73-89H-Tribenzo[b,d,f]az...
Compound Q&A

How is 1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (CAS: 1797982-51-4) typically synthesized?

1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxyli...

1797982-51-41-Cyclopropyl-7-etho...
Compound Q&A

How should waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: 671820-52-3) be handled?

Waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: ...

671820-52-3Methyl 3-oxo-1,2,3,4...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.