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| 1 | The rare two-dimensional materials with Dirac cones显示文摘Inspired by the great development of graphene, more and more research has been conducted to seek new two-dimensional(2D) materials with Dirac cones. Although 2D Dirac materials possess many novel properties and physics, they are rare compared with the numerous 2D materials. To provide explanation for the rarity of 2D Dirac materials as well as clues in searching for new Dirac systems, here we review the recent theoretical aspects of various 2D Dirac materials, including graphene, silicene, germanene,graphynes, several boron and carbon sheets, transition-metal oxides(VO2)n/(TiO2)m and(CrO2)n/(TiO2)m, organic and organometallic crystals, so-MoS2, and artiicial latices(electron gases and ultracold atoms). heir structural and electronic properties are summarized. We also investigate how Dirac points emerge, move, and merge in these systems. he von Neumann–Wigner theorem is used to explain the scarcity of Dirac cones in 2D systems, which leads to rigorous requirements on the symmetry,parameters, Fermi level, and band overlap of materials to achieve Dirac cones. Connections between existence of Dirac cones and the structural features are also discussed. | Jinying Wang Shibin Deng Zhongfan Liu Zhirong Liu | 2015 | National Science Review2015，2，1： | 10 |
| 2 | Theory,preparation,properties and catalysis application in 2D graphynes-based materials显示文摘Carbon has three hybridization forms of sp^(-),sp^(2-)and sp^(3-),and the combination of diferent forms can obtain diferent kinds of carbon allotropes,such as diamond,carbon nanotubes,fullerene,graphynes(GYs)and graphdiyne(GDY).Among them,the GDY molecule is a single-layer two-dimensional(2D)planar structure material with highlyπ-conjugation formed by sp^(-)and sp^(2-)hybridization.GDY has a carbon atom ring composed of benzene ring and acetylene,which makes GDY have a uniformly distributed pore structure.In addition,GDY planar material have some slight wrinkles,which makes GDY have better self-stability than other 2D planar materials.The excellent properties of GDY make it attract the attention of researchers.Therefore,GDY is widely used in chemical catalysis,electronics,communications,clean energy and composite materials.This paper summarizes the recent progress of GDY research,including structure,preparation,properties and application of GDY in the field of catalysts. | Ning Zhang Jiayu Wu Taoyuan Yu Jiaqi Lv He Liu Xiping Xu | 2021 | Frontiers of physics2021，16，2： | 1 |
| 3 | The roles of electrons in the electronic structures and optical properties of graphyne显示文摘The electronic structures and optical properties of graphyne consisting of sp-and sp 2-hybridized carbon atoms are studied using first-principles calculations.A tight-binding model of the 2p z orbitals are proposed to describe the electronic bands near the Fermi level.The results show that the natural band gap of graphyne originates from the inhomogeneous bindings between differently-hybridized carbon atoms.The interlayer interactions of bulk graphyne narrow the band gap to 0.16 eV and result in redshift of the optical spectral peaks as compared to single-layered graphyne. | HE XiuJie TAN Jie BU HongXia ZHANG HongYu ZHAO MingWen | 2012 | Chinese Science Bulletin2012，57，23： | 1 |
| 4 | Fracture Toughnesses and Crack Growth Angles of Single-Layer Graphyne Sheets显示文摘Recently, Shang et al.(Angew Chem Int Ed 57(3):774-778,2018) have developed a method to synthesize ultrathin (around 1.9 nm) graphyne nanosheets. We reported here the mixed-mode I-II fracture toughnesses and crack growth angles of single-layer graphyne sheets using molecular dynamics (MD) simulations and the finite element (FE) method based on the boundary layer model, respectively. The various carbon-carbon bonds of graphyne sheets in the FE method are equated with the nonlinear Timoshenko beams based on the Tersoff-Brenner potential, where all the parameters of the nonlinear beams are completely determined based on the continuum modeling. All the results from the present FE method are reasonable in comparison with those from our MD simulations using the REBO potential. The present results show that both the critical stress intensity factors (SIFs) and the crack growth angle strongly depend on the chirality and loading angle q @= 90° and #= 0° representing pure mode I and pure mode II, respectively). Meanwhile, the fracture properties of single-layer cyclicgraphene and supergraphene sheets are also studied in order to compare with those of the graphyne sheets. The critical equivalent SIFs are derived as 1.55 < Keq.cy (cyclic)< 1.95 nN A-3/2, 1.64 < Keq.gy (graphyne)< 2.64 nN A_3/<2 and 0.61 < Keq-su (super)< 2.04 nN A-3/2 in the corresponding zigzag and armchair sheets using the MD simulations, while the SIFs are 0.32 < Keq-cy (cyclic)< 0.48 nN A-3/,2, 1.96 < Keq.gy (graphyne)< 2.49 nN A-3^2 and 1.42 < Keq-su (super)< 2.95 nN A_3//2 using the FE method. These findings should be of great help for understanding the fracture properties of carbon allotropes and designing the carbon-based nanodevices. | Zonghuiyi Jiang Rong Lin Junhua Zhao | 2019 | Acta Mechanica Solida Sinica2019，32，3： | 0 |
| 5 | Movement of Dirac points and band gaps in graphyne under rotating strain显示文摘格子 anisotropy 的介绍引起迪拉克锥响应应用紧张变,离开在原来的迪拉克点的 pseudogap。这里,组理论分析与第一原则的计算被相结合在旋转下面在各种各样的 graphynes 揭示迪拉克点和乐队差距的运动特征单轴并且砍紧张。在线性效果统治的地方, Graphene 与不同,,并且由于他们的可弯曲的 acetylenic 连接产生强壮的非线性的回答的 -graphynes, 。然而,电子反应的线性部件,在由于电子声子决定象内在的搬运人活动性那样的材料性能必要联合,能乐意地被分开,并且被一个统一理论很好描述。在 -graphyne 的迪拉克点的运动在旋转紧张下面是圆形的,并且 pseudogap 洞与大小是各向同性的仅仅 2% 那在 graphene。在比较,在 -graphyne 的运动是椭圆的,中心从起源被代替。为 -graphyne, ,差距的三个分支在紧张角度上与正弦 / 余弦依赖随着应用紧张变化。发达方法论在决定电子反应到迪拉克材料和二维的半导体的各种各样的紧张是有用的。 | Zhenzhu Li Zhongfan Liu Zhirong Liu | 2017 | Nano Research2017，10，6： | 0 |
| 6 | Rational design of graphyne-based dual-atom site catalysts for CO oxidation显示文摘There are increasing concerns about the environmental impact of rising atmospheric carbon monoxide concentrations,thus it is necessary to develop new catalysts for efficient CO oxidation.Based on first-principles calculations,the potential ofγ-graphyne(GY)as substrate for metals in the 4th and 5th periods under single-atom and dual-atoms concentration modes has been systematically investigated.It was found that single-atom Co,Ir,Rh,and Ru could effectively oxidate CO molecules,especially for single Rh.Furthermore,proper atoms concentration could boost the CO oxidation activity by supplying more reaction centers,such as Rh^(2)/GY.It was determined that two Rh atoms in Rh^(2)/GY act different roles in the catalytic reaction:one structural and another functional.Screening tests suggest that substituting the structural Rh atom in the center of acetylenic ring by Co or Cu atom is a possible way to maintain the reaction performance while reducing the noble metal cost.This systemic investigation will help in understanding the fundamental reaction mechanisms on GY-based substrates.We emphasize that properly exposed frontier orbital of functional metal atom is crucial in adsorption configuration as well as entire catalytic performance.This study constructs a workflow and provides valuable information for rational design of CO oxidation catalysts. | Zhenwei Zhang Liang Zhang Xiaoyang Wang Yuan Feng Xiangwen Liu Wenming Sun | 2023 | Nano Research2023，16，1： | 0 |
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