Half-metal state of a Ti2C monolayer by asymmetric surface decoration
文献情報
Jiming Zheng, Ruijiao He, Yun Wan, Puju Zhao, Ping Guo, Zhenyi Jiang
Searching for two-dimensional (2D) ferromagnetic materials is one of the key steps in 2D spintronics. 2D metal carbide/nitride materials (MXene) are widely regarded as promising candidates for this kind of material. However, when the surfaces are saturated with some functional groups during the preparation, the ground states of most of the MXenes transit from ferromagnetic (FM) to antiferromagnetic (AFM) or non-magnetic (NM) states. In this article, we propose a new method to avoid this problem by adopting asymmetric decoration of the MXene surface, which can make MXenes ferromagnetic ground states. Based on hybrid density functional theory calculations, our results show asymmetrical adsorption of negative ions or metal atoms makes the Ti atoms have different valence states, such as one sublayer Ti4+ and another Ti+, which prefer FM ground states. This research will deepen our understanding of the magnetic properties of 2D materials and contribute to the design of new 2D ferromagnetic materials.
おすすめジャーナル

Journal of the Indian Institute of Science

Biocatalysis and Biotransformation

Acta Metallurgica Sinica-English Letters

Atomization and Sprays

Polycyclic Aromatic Compounds

Bioorganic & Medicinal Chemistry

Topics in Catalysis

Heteroatom Chemistry

Journal of Asian Natural Products Research

Bioorganic & Medicinal Chemistry Letters
関連文献
An iron phosphate hydroxide hydrate electrocatalyst: synergistic effects of Fe2+ and Fe3+ for enhanced hydrogen evolution reaction stability
Jeygeerthika Reddy, Vivekanandan Raman, K. K. Viswanathan, Kandasamy Prabakar
DOI: 10.1039/D3SE01488F
Constructing perfect cubic Ag–Cu alloyed nanoclusters through selective elimination of phosphine ligands
Li Tang, Qikai Han, Bin Wang, Zhonghua Yang, Chunyuan Song, Guanyu Feng, Shuxin Wang
DOI: 10.1039/D3CP04224C
Valorisation of residual biomass by pyrolysis: influence of process conditions on products
A. C. M. Vilas-Boas, L. A. C. Tarelho, H. S. M. Oliveira, F. G. C. S. Silva, D. T. Pio, M. A. A. Matos
DOI: 10.1039/D3SE01216F
Photoelectrochemical conversion of glycerol aqueous solution to value-added chemicals using Bi2Fe4O9 as a photoanode
Bruno L. da Silva, Saulo A. Carminati, Matheus B. C. Souza, Leonardo C. Soares, Claudia Longo, Pablo S. Fernández, Ana F. Nogueira
DOI: 10.1039/D3SE01045G
In situ construction of heterostructured CuxO@NiCoS nanoarrays for alkaline overall water splitting
Chenyu Song, Jishuang Yang, Chinnadurai Ayappan, Haitang Yang, Ruimin Xing, Shanhu Liu
DOI: 10.1039/D3SE01194A
Constructing low-cost and high-strength ultra-low-density proppants based on the modification of activated carbon framework with in situ hydrolyzed silane
Zhen Zeng, Shiqiang Wang, Ermei Liu, Wei Qin, Yang Zhou, Zhenyong Li, Yu Song, Min Xu, Fuli Bian, Xianyan Ren
DOI: 10.1039/D3SE01311A
Degradation of NTO induced by superoxide and hydroperoxyl radicals: a comprehensive DFT study
Liudmyla K. Sviatenko, Jerzy Leszczynski
DOI: 10.1039/D3CP05603A
Direct thermodynamic characterization of solid-state reactions by isothermal calorimetry
Marija Cvetnić, Robert Šplajt, Edi Topić, Mirta Rubčić, Nikola Bregović
DOI: 10.1039/D3CP03933A
Simultaneous organic carbon, nitrogen removal, and electricity generation in a novel A4-MFC system for the treatment of leachate from a composting site: performance and modeling
Sahar Karami, Seyyed Alireza Mousavi, Parviz Mohammadi
DOI: 10.1039/D3SE00869J
First-principles studies on the electronic and photocatalytic water splitting properties of surface functionalized Y2C-based MXenes
Sheng-Yi Zhang, Ni-Ping Shi, Chuan-Kui Wang, Guang-Ping Zhang
DOI: 10.1039/D3CP04191C
こちらもおすすめ
N,N-二乙基-4-ブロモナフサルレン-1-カルボニルアミドはどのように合成されますか?
N,N-二乙基-4-ブロモナフサルレン-1-カルボニルアミドは、4-ブロモナフサルビンとN,N-ジエチルアミド基を有する反応物を用いて合成されます。触媒の使用は...
大黄酚-8-O-葡萄糖苷の市場動向や研究トレンドはどうですか?
大黄酚-8-O-葡萄糖苷の市場は、医薬品、機能食品、研究化学物質としての需要が高まっています。特に、その抗炎症作用や抗ウイルス作用に関する研究が増えています。価...
アトラキュリウム不純物5塩酸塩の物理化学的性質は何ですか?
アトラキュリウム不純物5塩酸塩のCAS番号は2048273-58-9です。この化合物は結晶性であり、分子量は約435.4 g/molです。水に溶けやすく、反応性...
2-イソブチルシクロヘキサン酮とは何ですか?
2-イソブチルシクロヘキサン酮は、CAS番号39207-65-3の化合物で、化学式はC11H20Oです。この化合物は、有機合成化学において重要な原料として使用さ...
2-溴-6-甲基烟酸を取り扱う際の実験室安全事項は何ですか?
この化合物は毒性と刺激性があります。密閉されたドラフトチャンバー内で処理し、PPE(ゴーグル、手袋)を使用してください。漏洩時は即座に通気し、適切な漏洩処理材を...
6-アミノニコニタルデオキシド塩化水和物の物理化学的性質は何ですか?
6-アミノニコニタルデオキシド塩化水和物のCAS番号は1588441-31-9です。この化合物は結晶性粉末で、分子量は220.63 g/molです。水に溶けやす...
塩酸中毒藜碱はどのように合成されますか?
塩酸中毒藜碱は、ピペリジンとピリジンの反応により合成されます。具体的には、ピペリジンとピリジンを反応させ、塩基触媒を使用してピペリジン環内 enters 3-ピ...
Methyl 4-(6-formyl-2-pyridinyl)benzoateに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834884-81-0で、GHS分類では高毒性の危険性を持つと見なされます。REACH規則では登録が求められ、FDA/EPAでは環境、健康...
1-エチynyル-3-(三氟甲氧基)ベンゼンについて「に適用される法規ガイドラインは何ですか」
CAS番号 866683-57-0の1-エチynyル-3-(三氟甲氧基)ベンゼンは、GHS分類では易燃性化学品が該当し、REACH規則では特定の危険性を評価する...
メチル2-ブロモイソニコネートの代替品はありますか?
メチル2-ブロモイソニコネートの代替品には、メチルイソニコネートや他のブロモ化合物が含まれます。これらの代替物は、特定の用途に応じて選択されます。
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.




![Bis(1,2,2,6,6-pentamethyl-4-piperidinyl) butyl[4-hydroxy-3,5-bis(2-methyl-2-propanyl)benzyl]malonate structure Bis(1,2,2,6,6-pentamethyl-4-piperidinyl) butyl[4-hydroxy-3,5-bis(2-methyl-2-propanyl)benzyl]malonate structure](https://static.chemtradehub.com/structs/638/63843-89-0-665e.webp)