Molecular charge transfer by adsorbing TCNQ/TTF molecules via π–π interaction: a simple and effective strategy to modulate the electronic and magnetic behaviors of zigzag SiC nanoribbons
文献情報
Dan Liu, Guangtao Yu, Yuanhui Sun, Xuri Huang, Jia Guan, Hui Zhang, Hui Li, Wei Chen
By means of first-principles computations, we first propose a simple and effective strategy through the molecular charge transfer via noncovalent π–π interaction to modulate the electronic and magnetic properties of zigzag SiC nanoribbons (zSiCNRs). This charge transfer is induced by adsorbing the electron-withdrawing/donating tetracyanoquinodimethane (TCNQ) or tetrathiafulvalene (TTF) molecules on the surface of the pristine zSiCNR. It is revealed that all the TCNQ- and TTF-modified zSiCNR-systems can exhibit considerable adsorption energies in the range from −137.2 to −184.0 kJ mol−1 and from −71.3 to −76.9 kJ mol−1, respectively, indicating that these zSiCNR-complexes possess high structure stabilities. This kind of a molecular charge transfer via π–π interaction can break the magnetic degeneracy of zSiCNRs, and the sole ferromagnetic (FM) metallicity and even antiferromagnetic (AFM) half-metallicity can be achieved. These intriguing findings will be advantageous for promoting SiC-based nanomaterials in the application of spintronics and multifunctional nanodevices in the near future.
関連文献
On the lack of evolutionary continuity between prebiotic peptides and extant enzymes
Luciana Raggi, Jeffrey L. Bada, Antonio Lazcano
DOI: 10.1039/C6CP00793G
Ultra-fast single-file transport of a simple liquid beyond the collective behavior zone
Jiaye Su, Keda Yang, Decai Huang
DOI: 10.1039/C5CP07253K
Triple decker sandwiches and related compounds of the first row transition metals with cyclopentadienyl and hexafluorobenzene rings: remarkable effects of fluorine substitution
Shida Gong, Qiong Luo, Xiangfei Feng, Qian-shu Li, Yaoming Xie, Henry F. Schaefer III
DOI: 10.1039/C5CP01648G
Is the regulation of the electronic properties of organic molecules by polynuclear superhalogens more effective than that by mononuclear superhalogens? A high-level ab initio case study
Miao-Miao Li, Jin-Feng Li, Hongcun Bai, Yin-Yin Sun, Jian-Li Li, Bing Yin
DOI: 10.1039/C5CP03155A
Conformational selection underpins recognition of multiple DNA sequences by proteins and consequent functional actions
Gitashri Naiya, Paromita Raha, Manas Kumar Mondal, Uttam Pal, Rajesh Saha, Susobhan Chaudhuri, Subrata Batabyal, Samir Kumar Pal, Dhananjay Bhattacharyya, Nakul C. Maiti, Siddhartha Roy
DOI: 10.1039/C6CP03278H
Separation of benzene from mixtures with water, methanol, ethanol, and acetone: highlighting hydrogen bonding and molecular clustering influences in CuBTC
Rajamani Krishna
DOI: 10.1039/C5CP02726H
Photochemistry of nitrate chemisorbed on various metal oxide surfaces
Daniel M. B. Lesko, Ellen M. Coddens, Hannah D. Swomley, Rachel M. Welch, Jaya Borgatta, Juan G. Navea
DOI: 10.1039/C5CP02903A
Experimental approach to the fundamental limit of the extinction coefficients of ultra-smooth and highly spherical gold nanoparticles
Dong-Kwan Kim, Yoon Jo Hwang, Cheolho Yoon, Hye-On Yoon, Ki Soo Chang, Gi-Ra Yi
DOI: 10.1039/C5CP02968F
Hydrogen-doping induced reduction in the phase transition temperature of VO2: a first-principles study
Yuanyuan Cui, Lanli Chen, Yanfeng Gao
DOI: 10.1039/C5CP03267A
こちらもおすすめ
1-{3-[5-(エチルカルボンイル)-2,4-ジメチル-1H-ピロロール-3-基]プロパニル}ピペリジン-4-カルボン酸について、適用される法規ガイドラインは何ですか?
この化合物はCAS番号1142209-81-1であり、GHS分類では corrosive (腐食性物質) と classified (分類物質) として指定され...
2,2-二氟-1,3-ベンゾジオキサン-5-カルボキシlic酸とは何ですか?
2,2-二氟-1,3-ベンゾジオキサン-5-カルボキシlic酸は、CAS番号656-46-2の化合物で、化学式はC8H4F2O4です。この化合物は白色の結晶性粉...
8-氯-4-色原酮の代替品はありますか?
8-氯-4-色原酮(CAS番号: 49701-11-3)の代替品には、他の色原酮類似物や、構造が似ている化合物があります。例えば、8-メチル-4-色原酮や、他の...
エチル6,6-ジメチル-4,5,6,7-テトラヒドロ-1H-インドアゼー-3-カルボキシレートとは何ですか?
エチル6,6-ジメチル-4,5,6,7-テトラヒドロ-1H-インドアゼー-3-カルボキシレートは、CAS番号1233243-56-5を有する化合物です。これは有...
4-叔丁基-6-氯-嘧啶に適用される法規ガイドラインは何ですか?
4-叔丁基-6-氯-嘧啶はCAS番号3435-24-3で、GHS分類では毒性物質とみなし、GHSの危険性分類が適用されます。REACH規則では登録が必要で、Eu...
維库溴铵杂质Bはどのように合成されますか?
維库溴铵杂质Bは、アンドロステンデンから始まり、一連の合成反応、包括的な選択性と高い収率で合成されます。具体的には、ブロミド化、酸化、ジマーゼ反応、アミド化など...
2-(4-氟苄基)-吡咯烷の物理化学的性質は何ですか?
CAS番号350017-04-8の2-(4-氟苄基)-吡咯烷は、結晶性の白色粉末です。分子量は199.17 g/molで、水に溶けにくいです。化学反応では比較的...
3-喹啉甲醛(2-チロール-8-エチル)は安全ですか?
3-喹啉甲醛(2-チロール-8-エチル)は一定の毒性を持つため、取扱には注意が必要です。使用する際は適切な防護具を着用し、密閉容器で保管・搬送し、直接的な接触を...
エチル3-(ヒドロキシメチル)-1H-ピロール-2-カルボキシレートはどのように保存すればよいですか?
エチル3-(ヒドロキシメチル)-1H-ピロール-2-カルボキシレートは、室温(25℃)以下で保存し、直射日光を避け、乾燥した環境で保管することが推奨されます。ま...
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.










![[2',6'-bis(propan-2-yloxy)-[1,1'-biphenyl]-3-yl]dicyclohexylphosphane structure [2',6'-bis(propan-2-yloxy)-[1,1'-biphenyl]-3-yl]dicyclohexylphosphane structure](https://static.chemtradehub.com/structs/787/787618-22-8-dda2.webp)



