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

文献信息

发布日期 2011-06-03
DOI 10.1039/C0CP02450C
影响因子 3.676
作者

Michael Filatov


查看原文

摘要

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.

相关文献

Ceria co-doping: synergistic or average effect?

Mario Burbano, Sian Nadin, Dario Marrocchelli, Mathieu Salanne, Graeme W. Watson

2014-02-28 Paper

DOI: 10.1039/C4CP00856A

The nature of vertical excited states of dyes containing metals for DSSC applications: insights from TD-DFT and density based indexes

Tangui Le Bahers, Eric Brémond, Ilaria Ciofini

2014-01-16 Paper

DOI: 10.1039/C3CP55032J

Simultaneous SERS and surface-enhanced fluorescence from dye-embedded metal core–shell nanoparticles

Yan Zhou, Peng Zhang

2014-03-28 Communication

DOI: 10.1039/C4CP01199F

Electron small polarons and their transport in bismuth vanadate: a first principles study

Kyoung E. Kweon, Gyeong S. Hwang, Jinhan Kim, Sungjin Kim, SeongMin Kim

2014-11-03 Paper

DOI: 10.1039/C4CP03666B

Quantum dot-sensitized solar cells based on directly adsorbed zinc copper indium sulfide colloids

Néstor Guijarro, Elena Guillén, Teresa Lana-Villarreal, Roberto Gómez

2014-03-26 Paper

DOI: 10.1039/C4CP00294F

Uniaxial deformation of nanorod filled polymer nanocomposites: a coarse-grained molecular dynamics simulation

Jianxiang Shen, Zhanhu Guo, Dapeng Cao

2014-06-09 Paper

DOI: 10.1039/C4CP01555J

Supramolecular gel from folic acid with multiple responsiveness, rapid self-recovery and orthogonal self-assemblies

Pengyao Xing, Xiaoxiao Chu, Mingfang Ma, Shangyang Li, Aiyou Hao

2014-02-11 Paper

DOI: 10.1039/C4CP00367E

Excited states of multiply-charged anions probed by photoelectron imaging: riding the repulsive Coulomb barrier

Jan R. R. Verlet, Daniel A. Horke, Adam S. Chatterley

2014-06-18 Perspective

DOI: 10.1039/C4CP01667J

Indentation-formed nanocontacts: an atomic-scale perspective

William Paul, David Oliver, Peter Grütter

2014-03-17 Perspective

DOI: 10.1039/C3CP54869D

Visible-light sensitization of boron-doped nanocrystalline diamond through non-covalent surface modification

Hana Krysova, Zuzana Vlckova-Zivcova, Jan Barton, Vaclav Petrak, Milos Nesladek, Petr Cigler, Ladislav Kavan

2014-11-05 Paper

DOI: 10.1039/C4CP04148H

您可能还喜欢

化合物问答

硅烷偶联剂ZQ-172(CAS号:1067-53-4)的主要用途是什么?

硅烷偶联剂ZQ-172主要用于增强无机填料与有机高分子材料之间的相容性,常见于橡胶、塑料、涂料和胶黏剂等复合体系中。其硅氧烷基团可与玻璃纤维、二氧化硅等无机物表...

1067-53-46-(2-Methoxyethoxy)-...
化合物问答

如何处理含有6-(2,4-二甲氧基苯基)-2-吡啶甲醇(CAS号:887981-31-9)的废料?

对于含有该化合物的废料,首先应收集并分类存放,避免与其它化学品混合。在处理前,需进行必要的检测,确定其含量和性质。随后,可以采用化学氧化、生物降解或物理吸附等方...

887981-31-9[6-(2,4-Dimethoxyphe...
化合物问答

甲砜霉素甘氨酸酯盐酸盐(CAS号:2611-61-2)的物理化学性质是什么?

该化合物为白色或类白色结晶性粉末,不溶于水,溶于乙醇和氯仿。分子量为403.03 g/mol。它具有手性,含有三个手性中心,分别为2S,3R构型。该化合物在酸性...

2611-61-2(2S,3R)-2-[(Dichloro...
化合物问答

如何储存反式-环丙烷-1,2-二胺双盐酸盐(CAS号:3187-76-6)?

反式-环丙烷-1,2-二胺双盐酸盐应存放在阴凉、干燥且通风良好的地方,避免阳光直射。储存容器应密封,以防挥发和受潮。同时,应远离火源和热源,确保储存环境温度不超...

3187-76-6trans-1,2-Diaminocyc...
化合物问答

什么是吩嗪硫酸甲酯(CAS号:299-11-6)?

吩嗪硫酸甲酯是一种有机化合物,化学结构由吩嗪环与甲酯基团构成,分子式为C10H9N2SO4。其为吩嗪类衍生物,具有典型的芳香环结构和酯基官能团,常作为氧化剂或染...

299-11-65-Methylphenazin-5-i...
化合物问答

N1-异丙基二乙烯三胺(CAS号:207399-20-0)的市场或研究趋势如何?

随着绿色化学和环保意识的提高,N1-异丙基二乙烯三胺的研究趋势正向低毒、环保的方向发展。市场趋势方面,由于其在功能性材料、药物合成等领域的需求,预计其市场需求将...

207399-20-0N-(2-Aminoethyl)-N'-...
化合物问答

4,4-Dimethyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-amine(CAS号:1182284-47-4)应用于哪些行业?

该化合物在医药、聚合物、传感器和半导体领域有潜在的应用。在医药领域,作为一种新型的噻唑类化合物,它可能具有抗炎、抗病毒等生物活性。在聚合物领域,该化合物可用作增...

1182284-47-44,4-Dimethyl-5,6-dih...
化合物问答

处理5-(PYRIDIN-4-YL)-OXAZOL-2-YLAMINE(CAS号:1014629-83-4)时应注意哪些实验室安全事项?

在处理5-(吡啶-4-基)-2-氧代-1-氧杂环己烷-3-胺时,应佩戴防护眼镜、手套和防护服。实验应在通风橱中进行,以避免吸入有害气体。如果发生泄露,应立即用大...

1014629-83-45-(4-Pyridinyl)-1,3-...
化合物问答

什么是伊托必利N-氧化物(CAS号:141996-98-7)?

伊托必利N-氧化物是一种化学化合物,其分子结构是伊托必利的N位进行氧化处理后的产物。它具有一定的生物活性,主要用于药物研究和开发。

141996-98-7Itopride N-Oxide
化合物问答

氟氯烟酸(CAS号:82671-06-5)安全吗?

氟氯烟酸属于有机氯化物,具有一定的毒性,需谨慎处理。在操作过程中,应佩戴防护手套、护目镜和实验服,避免吸入其粉尘或蒸汽。接触皮肤或眼睛可能导致刺激,应采取适当的...

82671-06-52,6-Dichloro-5-fluor...

来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 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.

推荐供应商

免责声明
本页面提供的学术期刊信息仅供参考和研究使用。我们与任何期刊出版商均无关联,也不处理投稿事宜。如有投稿相关咨询,请直接联系相关期刊出版商。
如发现页面信息有误,请发送邮件至 support@chemtradehub.com 联系我们。我们将及时核实并处理您的问题。