Effects of double-atom vacancies on the electronic properties of graphyne: a DFT investigation
Literature Information
Si Wu, Yuan Yuan, Hongqi Ai, Baotao Kang
Vacancy defects are one of the key impurities that strongly affect the properties of materials. In the present study, some different double-atom vacancies were introduced into α-graphyne (Gy), βGy, and γGy, depending on their own structural characteristics. Subsequently, density functional theory (DFT) calculations were carried out to evaluate the changes in the structural and electronic properties induced by the double-atom vacancies. The results indicated that the double-atom vacancies only lead to an in-plane structural rearrangement of all three of the Gy systems. It was further revealed that the position of the double-atom vacancies is a crucial factor in the manipulation of the electronic properties of αGy and βGy as compared with γGy. Our work is expected to yield new Gy materials with the desired properties obtained by altering the position of induced double-atom vacancies.
Recommended Journals

Crystallography Reports

Chemistry Education Research and Practice

Russian Journal of Applied Chemistry

Nature Medicine

Russian Journal of Organic Chemistry

Russian Chemical Bulletin

Current Opinion in Colloid & Interface Science

Russian Journal of General Chemistry

Chemical Communications

New Journal of Chemistry
Related Literature
A versatile Fe3O4 based platform via iron-catalyzed AGET ATRP: towards various multifunctional nanomaterials
Weiwei He, Liang Cheng, Lifen Zhang, Zhuang Liu, Zhenping Cheng, Xiulin Zhu
DOI: 10.1039/C3PY00920C
Biohybrid structures consisting of biotinylated glycodendrimers and proteins: influence of the biotin ligand's number and chemical nature on the biotin–avidin conjugation
Susanne Boye, Mihaela Cernescu, Hartmut Komber, Bernhard Brutschy, Dietmar Appelhans
DOI: 10.1039/C3PY01152F
A three-dimensional cross-linking supramolecular polymer stabilized by the cooperative dimerization of the viologen radical cation
Cen Zhou, Jia Tian, Ji-Liang Wang, Dan-Wei Zhang, Xin Zhao, Yi Liu, Zhan-Ting Li
DOI: 10.1039/C3PY01006F
A biomimic pH-sensitive polymeric prodrug based on polycarbonate for intracellular drug delivery
Haibo Wang, Yin Wang, Yangjun Chen, Qiao Jin, Jian Ji
DOI: 10.1039/C3PY00861D
A comparative study of polymers containing naphthodifuranone and benzodifuranone units in the main chain
Haichang Zhang, Jun Zhang, Bernd Tieke
DOI: 10.1039/C3PY01101A
Polyacetylenes containing BODIPY pendants with different connectivities: synthesis, characterization and opto-electronic properties
Bin Liu, Lingfeng Li, Cuiling Lin, Jingdan Zhou, Zhexin Zhu, Hongyao Xu, Huayu Qiu, Shouchun Yin
DOI: 10.1039/C3PY01021J
Self-activation and activation of Cu(0) wire for SET-LRP mediated by fluorinated alcohols
Shampa R. Samanta, Hao-Jan Sun, David M. Haddleton, Virgil Percec
DOI: 10.1039/C3PY01007D
Polymer-modified gold nanoparticles via RAFT polymerization: a detailed study for a biosensing application
Masaki Takara, Masayuki Toyoshima, Hirokazu Seto, Yu Hoshino, Yoshiko Miura
DOI: 10.1039/C3PY01001E
Synthesis and optoelectronic properties of new D–A copolymers based on fluorinated benzothiadiazole and benzoselenadiazole
Yi Zhang
DOI: 10.1039/C3PY00968H
Direct synthesis of poly(p-phenyleneethynylene)s from calcium carbide
Nopparat Thavornsin, Mongkol Sukwattanasinitt, Sumrit Wacharasindhu
DOI: 10.1039/C3PY01068F
You might also like
What are the main uses of 4-Nitrophenyl phosphate disodium salt hexahydrate (CAS: 333338-18-4)?
4-Nitrophenyl phosphate disodium salt hexahydrate is primarily used as a substra...
What are the main uses of 2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4)?
2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4) is widely ...
How should 2-Fluoro-4-biphenylcarboxylic acid (CAS: 137045-30-8) be stored?
2-Fluoro-4-biphenylcarboxylic acid should be stored in a cool, dry place at room...
What industries use Prednisolone-21-Carboxylic Acid (CAS: 61549-70-0)?
Prednisolone-21-Carboxylic Acid is primarily used in the pharmaceutical industry...
How should 4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) be stored?
4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) should be stored in a co...
What industries use 4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8)?
4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8) i...
What regulatory guidelines apply to dehydropachymic acid (CAS: 77012-31-8)?
Dehydropachymic acid (CAS: 77012-31-8) is regulated by various agencies. It fall...
What is the market or research trend for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic acid (CAS: 898561-66-5)?
The market and research trends for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic aci...
How should 1,10-Phenanthroline-2,9-dicarbaldehyde (CAS: 57709-62-3) be stored?
1,10-Phenanthroline-2,9-dicarbaldehyde should be stored in a cool, dry place awa...
How is 5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate (CAS: 113952-21-9) typically synthesized?
5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate can be synt...
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.




![1-[(4-Methylphenyl)sulfonyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile structure 1-[(4-Methylphenyl)sulfonyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile structure](https://static.chemtradehub.com/structs/143/1434747-57-5-fc0d.webp)