Effects of double-atom vacancies on the electronic properties of graphyne: a DFT investigation
文献信息
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.
期刊推荐

Russian Journal of Bioorganic Chemistry

Russian Journal of Organic Chemistry

New Journal of Chemistry

Saudi Pharmaceutical Journal

Russian Chemical Bulletin

Journal of Natural Medicines

Journal of Saudi Chemical Society

Chemical Communications

Current Opinion in Colloid & Interface Science

Russian Journal of Applied Chemistry
相关文献
Precise evaluation of the block copolymer nanoparticle growth in polymerization-induced self-assembly under dispersion conditions
Yang Su, Xin Xiao, Shentong Li, Meihan Dan, Xiaohui Wang, Wangqing Zhang
DOI: 10.1039/C3PY00995E
The use of a carbon paste electrode mixed with multiwalled carbon nanotube/electroactive polyimide composites as an electrode for sensing ascorbic acid
Tsao-Cheng Huang, Lu-Chen Yeh, Hsiu-Ying Huang, Zheng-Yong Nian, Yi-Chun Yeh, Yi-Chen Chou, Jui-Ming Yeh, Mei-Hui Tsai
DOI: 10.1039/C3PY00787A
Fabrication of aggregation induced emission dye-based fluorescent organic nanoparticles via emulsion polymerization and their cell imaging applications
Xiqi Zhang, Bin Yang, Meiying Liu, Wanyun Liu, Yiwang Chen, Yen Wei
DOI: 10.1039/C3PY00984J
Synthesis of functionalized cyclic carbonate monomers using a versatile pentafluorophenyl carbonate intermediate
Daniel P. Sanders, Daniel J. Coady, Manabu Yasumoto, Masaki Fujiwara, Haritz Sardon, James L. Hedrick
DOI: 10.1039/C3PY01128C
The synthesis and characterization of supramolecular elastomers based on linear carboxyl-terminated polydimethylsiloxane oligomers
Lin Yang, Yaling Lin, Lianshi Wang, Anqiang Zhang
DOI: 10.1039/C3PY01005H
Preparation of a D–A polymer with disilanobithiophene as a new donor component and application to high-voltage bulk heterojunction polymer solar cells
Joji Ohshita, Makoto Nakashima, Daiki Tanaka, Yasushi Morihara, Hiroyuki Fueno, Kazuyoshi Tanaka
DOI: 10.1039/C3PY01157G
Facile synthesis of chain end functionalized polyethylenes via epoxide ring-opening and thiol–ene addition click chemistry
Huayi Li, Jin-Yong Dong, Youliang Hu
DOI: 10.1039/C3PY00727H
Click chemistry as a powerful and chemoselective tool for the attachment of targeting ligands to polymer drug carriers
Robert Pola, Alena Braunová, Richard Laga, Michal Pechar, Karel Ulbrich
DOI: 10.1039/C3PY01376F
Introduction of self-healing properties into covalent polymer networks via the photodissociation of alkoxyamine junctions
Siham Telitel, Yoshifumi Amamoto, Julien Poly, Fabrice Morlet-Savary, Olivier Soppera, Jacques Lalevée, Krzysztof Matyjaszewski
DOI: 10.1039/C3PY01162C
Salt-induced reentrant hydrogel of poly(ethylene glycol)–poly(lactide-co-glycolide) block copolymers
Ting Li, Tianyuan Ci, Liang Chen, Lin Yu, Jiandong Ding
DOI: 10.1039/C3PY01107K
您可能还喜欢
如何储存1,2-环己二酮环乙缩醛(CAS号:4746-96-7)?
1,2-环己二酮环乙缩醛应储存在阴凉、干燥、通风良好的地方,避免阳光直射。建议使用密封容器保存,并保持环境温度在室温范围内,远离火源和热源。
Ecopladib(CAS号:381683-92-7)的市场或研究趋势如何?
Ecopladib作为一种新型的药物,主要应用于治疗高胆固醇等疾病。目前,市场和研究趋势显示,Ecopladib因其独特的药理作用而受到关注。随着对心血管疾病治...
2,3-Dimethyl-3H-imidazo[4,5-c]pyridine(CAS号:52538-09-7)通常如何合成?
2,3-二甲基-3H-咪唑[4,5-c]吡啶通常通过咪唑和2,3-二甲基吡啶的缩合反应合成。具体来说,将咪唑和2,3-二甲基吡啶在适当的溶剂中进行加热或加压反应...
2,3,4,5-tetrahydro-1H-3-苯并氮杂环;盐酸盐(CAS号:17379-01-0)的市场或研究趋势如何?
该化合物在药物化学和有机合成中有一定的应用。近年来,随着对新型药物化合物的需求增加,该化合物的研究趋势主要集中在探索其生物活性,尤其是其在神经系统疾病治疗中的潜...
如何储存盐酸甘氨酸丁酯(CAS号:13048-99-2)?
盐酸甘氨酸丁酯应储存在阴凉、干燥、通风良好的地方,避免阳光直射和高温环境,温度应控制在25℃以下。储存容器应密封,避免与空气中的水分和酸性物质接触,以防发生水解...
什么是2-Iodo-N,N-dimethylbenzamide(CAS号:54616-46-5)?
2-碘-N,N-二甲基苯胺是一种有机化合物,化学名为2-Iodo-N,N-dimethylbenzamide。其分子式为C<sub>9</sub>H<sub>1...
5-溴-2-(4H-1,2,4-三唑-4-基)吡啶(CAS号:959240-99-4)的市场或研究趋势如何?
随着医药、农药和新材料领域的发展,该化合物作为关键中间体的应用日益增多。特别是在药物合成中,由于其独特的化学性质,可以用于合成多种药物分子。未来的研究趋势可能集...
2,4-二溴-6-三氟甲基嘧啶(CAS号:785778-00-9)通常如何合成?
2,4-二溴-6-三氟甲基嘧啶通常通过溴化反应合成。首先,将6-三氟甲基嘧啶与溴化剂(如液溴)在适当的溶剂(如二氯甲烷、四氢呋喃)中反应,加入适当的催化剂(如四...
来源期刊
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.




