Tuning the electronic and mechanical properties of penta-graphene via hydrogenation and fluorination
Literature Information
Yaguang Guo, Jie Liu
Penta-graphene has recently been proposed as a new allotrope of carbon composed of pure pentagons, and displays many novel properties going beyond graphene [Zhang et al., Proc. Natl. Acad. Sci. U. S. A., 2015, 112, 2372]. To further explore the property modulations, we have carried out a theoretical investigation of the hydrogenated and fluorinated penta-graphene sheets. Our first-principles calculations reveal that hydrogenation and fluorination can effectively tune the electronic and mechanical properties of penta-graphene: turning the sheet from semiconducting to insulating; changing the Poisson's ratio from negative to positive, and reducing the Young's modulus. Moreover, the band gaps of the hydrogenated and fluorinated penta-graphene sheets are larger than those of fully hydrogenated and fluorinated graphene by 0.37 and 0.04 eV, respectively. The phonon dispersions and ab initio molecular dynamics simulations confirm that the surface modified penta-graphene sheets are dynamically and thermally stable, and show that the hydrogenated penta-graphene has more Raman-active modes with higher frequencies as compared to the fluorinated penta-graphene.
Recommended Journals
Related Literature
Measurement of the interface tension of smectic membranes in water
Kirsten Harth, Ralf Stannarius
DOI: 10.1039/C3CP44055A
Investigation on the electronic structure of BN nanosheets synthesized via carbon-substitution reaction: the arrangement of B, N, C and O atoms
Lijia Liu, Tsun-Kong Sham, Weiqiang Han
DOI: 10.1039/C3CP50498K
Laser directed lithography of asymmetric graphene ribbons on a polydimethylsiloxane trench structure
Yi Yang, Dan Xie, Tian-Ling Ren, Yi Shu, Hui Sun, Chang-Jian Zhou, Xuan Liu, Lu-Qi Tao, Jie Ge, Cang-Hai Zhang, Yuegang Zhang
DOI: 10.1039/C3CP50538C
Co–Ni layered double hydroxides for water oxidation in neutral electrolyte
Ye Zhang, Bai Cui, Chunsong Zhao, Hong Lin
DOI: 10.1039/C3CP50202C
Effects of intramolecular hydrogen bonding on the excited state dynamics of phenol chromophores
Yi Lin Yang, Yu-Chieh Ho, Yuri A. Dyakov, Wen-Hsin Hsu, Yi-Lun Sun, Wan-Chen Tsai, Wei-Ping Hu
DOI: 10.1039/C3CP44674C
Hydrogen adsorption and desorption at the Pt(110)-(1×2) surface: experimental and theoretical study
Kees-Jan Weststrate, Ludo Juurlink
DOI: 10.1039/C3CP44503H
On the role of singlet versus triplet excited states in the uncaging of ortho-nitrobenzyl caged compounds
Jan-Michael Mewes, Andreas Dreuw
DOI: 10.1039/C3CP44338H
Experimental evidence for surface freezing in supercooled n-alkane nanodroplets
Viraj P. Modak, Harshad Pathak, Mitchell Thayer, Sherwin J. Singer
DOI: 10.1039/C3CP44490B
Manipulating dynamics with chemical structure: probing vibrationally-enhanced tunnelling in photoexcited catechol
Jamie D. Young, Dave Townsend, Justyna M. Żurek, Martin J. Paterson, Gareth M. Roberts, Vasilios G. Stavros
DOI: 10.1039/C3CP51108A
You might also like
What precautions should be taken when handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3)?
When handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3), it ...
What precautions should be taken when handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9)?
When handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9), it...
How should waste containing 2-[2-(2-Methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CAS: 62921-74-8) be handled?
Waste containing this compound (CAS: 62921-74-8) should be handled according to ...
How should waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate be handled?
Waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate should be collected i...
How is 5-({4-[(2S,4R)-4-Hydroxy-2-methyltetrahydro-2H-pyran-4-yl]-2-thienyl}sulfanyl)-1-methyl-1,3-dihydro-2H-indol-2-one (CAS: 166882-70-8) typically synthesized?
This compound can be synthesized using a multi-step process involving the conjug...
Are there alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid (CAS: 7312-27-8) in synthesis?
There are several alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid in syn...
How should Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84-9) be stored?
Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84...
How should waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) be handled?
Waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) should be coll...
How is Methyl 5-iodo-2-methylbenzoate (CAS: 103440-54-6) typically synthesized?
Methyl 5-iodo-2-methylbenzoate can be synthesized through the iodination of meth...
How is 5-Chloro[1,2,4]triazolo[1,5-a]pyridine (CAS: 1427399-34-5) typically synthesized?
5-Chloro[1,2,4]triazolo[1,5-a]pyridine is commonly synthesized via the condensat...
Source Journal
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.










![4-{2-[4-(2-Methyl-2-propanyl)phenyl]ethoxy}quinazoline structure 4-{2-[4-(2-Methyl-2-propanyl)phenyl]ethoxy}quinazoline structure](https://static.chemtradehub.com/structs/120/120928-09-8-d3db.webp)


![[4-(Heptyloxy)phenyl]boronic acid structure [4-(Heptyloxy)phenyl]boronic acid structure](https://static.chemtradehub.com/structs/136/136370-19-9-ad33.webp)
