Antiferromagnetic interactions in the quarter-filled organic conductor (EDO-TTF)2PF6
文献情報
Michael Filatov
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.
関連文献
Facile synthesis of yellow fluorescent carbon dots for highly sensitive sensing of cobalt ions and biological imaging
Min Tian, Yaoming Liu, Yingte Wang, Yong Zhang
DOI: 10.1039/C9AY01244C
Core–shell CdSeTe/ZnS quantum dots for the detection of microRNA-155 based on the fluorescence resonance energy transfer technique via the formation of a network structure
Feng Cui, Qianying Qiu, Gang Peng, Xiaoyan Li, Xi Liu, Xiaojun Chen
DOI: 10.1039/C9AY00783K
An efficient route for the synthesis of phosphorus–selenium macro-heterocycles
Guoxiong Hua, Alexandra M. Z. Slawin, Rebecca A. M. Randall, David B. Cordes, L. Ellis Crawford, Michael Bühl, J. Derek Woollins
DOI: 10.1039/C3CC40515J
Improved measurement of the calorific value of pulverized coal particle flow by laser-induced breakdown spectroscopy (LIBS)
DOI: 10.1039/C9AY01246J
Photo-responsive MOFs: light-induced switching of porous single crystals containing a photochromic diarylethene
Ian M. Walton, Jordan M. Cox, Jarrett A. Coppin, Crysania M. Linderman, Dinesh G. (Dan) Patel, Jason B. Benedict
DOI: 10.1039/C3CC44119A
Simultaneous determination of 12 antibacterial drugs in cream disinfection products with EMR-Lipid cleanup using ultra-high-performance liquid chromatography tandem mass spectrometry
Feng Zhu, Xiaosong Wu, Fang Li, Wei Wang, Wenliang Ji, Zongli Huo, Yan Xu
DOI: 10.1039/C9AY00937J
Magnetite nanoparticles coated with surfactant Sylgard 309 and its application as an adsorbent for paraben extraction from pharmaceutical and water samples
Marinah Mohd Ariffin, Norseyrihan Mohd Sohaimi, Beh Shiuan Yih, Noorashikin Md Saleh
DOI: 10.1039/C9AY01147A
Mono-6-thio-β-cyclodextrin-functionalized AuNP/two-dimensional TiO2 nanosheet nanocomposite for the electrochemical determination of trace methyl parathion in water
Xuan-Hua Li, Jian Zhang, Gan Wei
DOI: 10.1039/C9AY01338E
こちらもおすすめ
S-(甲硅烷基丙基)異硫酰氯を取り扱う際の実験室安全事項は何ですか?
取り扱う際にはPPE(防護具)が必要です。特に手袋と面マスクは必須です。ドラフトチャンバーを使用して漏洩処理を行い、温度は常温、湿度は乾燥状態、容器はガラス容器...
8-硝基-咪唑并[1,2-a]吡啶とは何ですか?
8-硝基-咪唑并[1,2-a]吡啶は、CAS番号52310-46-0の化合物で、8-位に硝基を有する咪唑並みの结构をもつ吡啶の化合物です。この化合物は、酸化還元...
4-ブロモ-5-メトキシピリジン-2-甲醇の代替品はありますか?
4-ブロモ-5-メトキシピリジン-2-甲醇の代替品には、類似構造を持つ化合物や機能性に等しい代替試薬があります。例えば、4-クロロ-5-メトキシピリジン-2-甲...
全氟-1,2-二甲基環己烷を含む廃棄物はどのように処理すべきですか?
全氟-1,2-二甲基環己烷(CAS番号:306-98-9)の廃棄物は、特別な処理が必要です。まず、廃棄物を密閉容器に収集し、適切な防漏容器に保管します。次に、専...
3-(溴甲基)苯乙酸の主な用途は何ですか?
3-(溴甲基)苯乙酸は主に研究用化学薬品として利用され、有機合成や医薬品の開発に用いられます。また、特定の化合物の合成中間体としても使用されることがあります。
5-イドキド-4-メチオキシ-6-メチルピリミジニン-2-アミンはどのように保存すればよいですか?
5-イドキド-4-メチオキシ-6-メチルピリミジニン-2-アミンは冷暗所で密栓の容器に保存し、直射日光を避けて保管することをお勧めします。温度は常温とし、湿気を...
1-(2-溴-6-甲氧基苯基)乙酮を取り扱う際の実験室安全事項は何ですか?
実験室では、1-(2- Bromo-6-methoxyphenyl)ethanoneを取り扱う際には、ゴーグルや面具、手袋などのPPEを使用することが推奨されま...
5-(4,4,5,5-テトラメチル-1,3,2-ダイオキサボラロール-2-イル)-1,3-ジヒドロ-2-ベンゾフランは安全ですか?
5-(4,4,5,5-テトラメチル-1,3,2-ダイオキサボラロール-2-イル)-1,3-ジヒドロ-2-ベンゾフランは一般に安全ですが、取扱いには注意が必要です...
4-溴萘-1-甲酸の代替品はありますか?
4-溴萘-1-甲酸は比較的稀な化合物ですが、類似物としては、4-クロロ-1-ナフホリック酸やその他のブロモ置換ナフホリック酸が挙げられます。ただし、これらの代替...
ε-白藜芦醇脱氢二聚体の代替品はありますか?
ε-白藜芦醇脱氢二聚体の代替品としては、ε-白藜芦醇、ポリフェノール類、フラボノイド類が挙げられます。これらは類似の化学構造と生物学的活性を持っています。ただし...
掲載誌
Physical Chemistry Chemical Physics

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.










![Sodium 3-[(E)-(4-anilinophenyl)diazenyl]benzenesulfonate structure Sodium 3-[(E)-(4-anilinophenyl)diazenyl]benzenesulfonate structure](https://static.chemtradehub.com/structs/587/587-98-4-035f.webp)
![N-[(9H-Fluoren-9-ylmethoxy)carbonyl]serine structure N-[(9H-Fluoren-9-ylmethoxy)carbonyl]serine structure](https://static.chemtradehub.com/structs/737/73724-45-5-b0dc.webp)


![Sodium (2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)-2-heptenoate structure Sodium (2Z)-7-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-2-({[(1S)-2,2-dimethylcyclopropyl]carbonyl}amino)-2-heptenoate structure](https://static.chemtradehub.com/structs/811/81129-83-1-441c.webp)