Graphene magnetism induced by covalent adsorption of aromatic radicals
文献情報
He Lin, Gian Paolo Brivio
We report a computational study of adsorption of aromatic radicals onto graphene, with the aim of understanding the effect of covalent molecular functionalization on the magnetic and structural properties of graphene. Our results show that the adsorption of an aromatic radical like phenyl also functionalized with donor or acceptor groups generates a band gap and two spin-dependent midgap states, one located above and the other below the Fermi energy of pristine graphene, which cause a net magnetic moment. Due to the interaction between the radical and graphene, we find that the carbon atom on the adsorption site is lifted out of the graphene plane, and its pz orbital is removed from the π band system, leaving the electrons in the other sublattice unpaired, which results in nonzero magnetism. But the band gap of the full system is insensitive to the different attached species and the midgap states are independent of the alignment of the molecular orbitals, so that the magnetic moment is the same for the various radicals studied. The net result of the radical adsorption is to have almost the same aromatic species as those in the gas phase but anchored on a surface.
関連文献
Oxygen reduction kinetics at platinum electrodes covered with perfluorinated ionomer in the presence of impurity cations Fe3+, Ni2+ and Cu2+
Tatsuhiro Okada, Yuusuke Ayato, Jørgen Dale, Makoto Yuasa, Isao Sekine, Odd Andreas Asbjørnsen
DOI: 10.1039/B002566F
High temperature reaction of Sn(3P0) atoms with O2 based on Sn- and O-concentration measurements
Kazuo Takahashi, Andreas Giesen, Paul Roth
DOI: 10.1039/B103341G
Anhydrous zirconium(IV) sulfate and tin(IV) sulfate: solid Lewis acid catalysts in liquid-phase hydro-acyloxy-addition reactions?
Ivo J. Dijs, Roene de Koning, John W. Geus, Leonardus W. Jenneskens
DOI: 10.1039/B105049B
Dynamic colloidal interactions between protein-stabilised particles—experiment and simulation
Herley Casanova, Jianshe Chen, Eric Dickinson, Brent S. Murray, Phillip V. Nelson, Martin Whittle
DOI: 10.1039/B004023L
Highly conducting states in metal–ammonia solutions
Rainer Burkart, Ulrich Schindewolf
DOI: 10.1039/B002598O
Structure and torsional potential of p-phenylthiophene: a theoretical comparative study
DOI: 10.1039/B003806G
Chiral modified electrodes. Part 2. Marcus behaviour and high enantioselectivity in the photoelectrochemistry at a polymeric [Ru(4-methyl-4′-vinyl-2,2′-bipyridine)3]2+electrode
Christian Felcmann, Gerhard Greiner, Hermann Rau, Michael Wörner
DOI: 10.1039/B002730H
Diblock polyampholytes at the silicon/water interface: Adsorption at various modified silicon substrates
Boris Mahltig, Robert Jérôme, Manfred Stamm
DOI: 10.1039/B104237H
The effect of anionic, cationic and neutral surfactants on the photophysics and isomerization of 3,3′-diethylthiacarbocyanine
Sílvia M. B. Costa
DOI: 10.1039/B104807B
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.













![(1S)-1,5-Anhydro-1-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-D-glucitol structure (1S)-1,5-Anhydro-1-[3-(1-benzothiophen-2-ylmethyl)-4-fluorophenyl]-D-glucitol structure](https://static.chemtradehub.com/structs/761/761423-87-4-dbeb.webp)
