Tuning the electronic structures and magnetism of two-dimensional porous C2N via transition metal embedding

Literature Information

Publication Date 2016-07-21
DOI 10.1039/C6CP03210A
Impact Factor 3.676
Authors

Juan Du, Congxin Xia, Wenqi Xiong, Xu Zhao, Tianxing Wang, Yu Jia


View Original

Abstract

Based on first-principles calculations, the electronic structures and magnetism are investigated in 3d transition metal (TM)-embedded porous two-dimensional (2D) C2N monolayers. Numerical results indicate that except Mn and Co atoms, other TM atoms can be embedded stably in the 2D C2N monolayer. Moreover, the magnetic moments of the TM-embedded C2N monolayer depend highly on the atomic number of the TM atoms. The Sc, Ti, V, Cr, Mn, Fe, Co and Ni atom-embedded C2N monolayers possess a ferromagnetic ground state, while embedding Cu can induce paramagnetic characteristics in the 2D C2N monolayer. Meanwhile, the Zn-embedded C2N monolayer exhibits a nonmagnetic ground state. These results indicate that the magnetism of 2D C2N monolayers can be tuned via embedding TM atoms.

Related Literature

Photodissociation of medium-sized argon cluster cations in the visible region‡

Martin Stachoň, Aleš Vítek, René Kalus

2015-11-12 Paper

DOI: 10.1039/C5CP05257B

In situ 2D-extraction of DNA wheels by 3D through-solution transport

Keitel Cervantes-Salguero, Waka Nakanishi, Ibuki Kawamata, Kosuke Minami, Hirokazu Komatsu, Satoshi Murata

2015-11-16 Communication

DOI: 10.1039/C5CP05765E

Real-space numerical grid methods in quantum chemistry

Luca Frediani, Dage Sundholm

2015-11-03 Editorial

DOI: 10.1039/C5CP90198G

Zigzag-edge related ferromagnetism in MoSe2 nanoflakes

Baorui Xia, Daqiang Gao, Peitao Liu, Yonggang Liu, Shoupeng Shi, Kun Tao

2015-11-11 Paper

DOI: 10.1039/C5CP05640C

Structure prediction of the solid forms of methanol: an ab initio random structure searching approach

Tzu-Jen Lin, Cheng-Rong Hsing, Ching-Ming Wei, Jer-Lai Kuo

2015-12-14 Paper

DOI: 10.1039/C5CP06583F

When do defectless alkanethiol SAMs in ionic liquids become penetrable? A molecular dynamics study

Sergey A. Kislenko, Victoria A. Nikitina, Renat R. Nazmutdinov

2015-10-08 Paper

DOI: 10.1039/C5CP04566E

You might also like

Compound Q&A

How should waste containing (6-Bromo-2-naphthyl)oxy](dimethyl)(2-methyl-2-propanyl)silane be handled?

Waste containing (6-Bromo-2-naphthyl)oxy](dimethyl)(2-methyl-2-propanyl)silane (...

100751-65-3[(6-Bromo-2-naphthyl...
Compound Q&A

How is 7-Fluoro-4-isoquinolinecarboxylic acid (CAS: 1841081-40-0) typically synthesized?

7-Fluoro-4-isoquinolinecarboxylic acid can be synthesized via a multi-step proce...

1841081-40-07-Fluoro-4-isoquinol...
Compound Q&A

What are the physical and chemical properties of 2,3,5,6-Tetrabromothieno[3,2-b]thiophene (CAS: 124638-53-5)?

2,3,5,6-Tetrabromothieno[3,2-b]thiophene is a crystalline compound with a high m...

124638-53-52,3,5,6-Tetrabromoth...
Compound Q&A

Is 1-[4-(Benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide (CAS: 1542705-92-9) safe?

1-[4-(Benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-2-methyl-1H-indol...

1542705-92-91-[4-(Benzylamino)-7...
Compound Q&A

What is the market or research trend for imidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxylic acid, 3,4-dihydro-3-methyl-4-oxo- (CAS: 113942-30-6)?

The market for imidazo[5,1-d]-1,2,3,5-tetrazine-8-carboxylic acid, 3,4-dihydro-3...

113942-30-6Imidazo[5,1-d]-1,2,3...
Compound Q&A

What is 3-(Triisopropylsilyl)propiolaldehyde (CAS: 163271-80-5)?

3-(Triisopropylsilyl)propiolaldehyde is a synthetic organic compound with the CA...

163271-80-53-(Triisopropylsilyl...
Compound Q&A

What regulatory guidelines apply to 6-Nitro-2H-1,4-benzoxazin-3(4H)-one (CAS: 81721-87-1)?

6-Nitro-2H-1,4-benzoxazin-3(4H)-one (CAS: 81721-87-1) is subject to various regu...

81721-87-16-Nitro-2H-1,4-benzo...
Compound Q&A

How should waste containing (3-Fluorophenyl)(4-{[(2-methyl-2-propanyl)oxy]carbonyl}-1-piperazinyl)acetic acid (CAS: 885272-91-3) be handled?

Waste containing (3-Fluorophenyl)(4-{[(2-methyl-2-propanyl)oxy]carbonyl}-1-piper...

885272-91-3(3-Fluorophenyl)(4-{...
Compound Q&A

What are the physical and chemical properties of N,N'-4,4'-Biphenyldiyldiisonicotinamide (CAS: 55119-40-9)?

N,N'-4,4'-Biphenyldiyldiisonicotinamide is a white crystalline solid with a mole...

55119-40-9N,N'-4,4'-Biphenyldi...
Compound Q&A

What industries use 6-Bromo-8-fluoro-2-quinazolinol (CAS: 1036756-15-6)?

6-Bromo-8-fluoro-2-quinazolinol is primarily used in the pharmaceutical industry...

1036756-15-66-Bromo-8-fluoro-2-q...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.