Graphyne
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Phonon hydrodynamics in two-dimensional materials Open
The conduction of heat in two dimensions displays a wealth of fascinating phenomena of key relevance to the scientific understanding and technological applications of graphene and related materials. Here, we use density-functional perturba…
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Towards graphyne molecular electronics Open
α-Graphyne, a carbon-expanded version of graphene ('carbo-graphene') that was recently evidenced as an alternative zero-gap semiconductor, remains a theoretical material. Nevertheless, using specific synthesis methods, molecular units of α…
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A promising anode material for sodium-ion battery with high capacity and high diffusion ability: graphyne and graphdiyne Open
First-principles calculations indicate that a novel atomic hollow structure of graphyne and graphdiyne made up of sp- and sp2-hybridized carbon atoms reinforces not only the Na storage capacity but also the Na diffusion.
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Scalable Synthesis and Characterization of Multilayer γ-Graphyne, New Carbon Crystals with a Small Direct Band Gap Open
γ-Graphyne is the most symmetric sp2/sp1 allotrope of carbon, which can be viewed as graphene uniformly expanded through the insertion of two-carbon acetylenic units between all the aromatic rings. To date, synthesis of bulk γ-graphyne has…
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Prediction of a two-dimensional crystalline structure of nitrogen atoms Open
Based on first-principles density functional calculations, we predict that nitrogen atoms can form a single-layer, buckled honeycomb structure called nitrogene, which is rigid and stable even above room temperature. This 2D crystalline pha…
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Study of Electronic Structure, Thermal Conductivity, Elastic and Optical Properties of α, β, γ-Graphyne Open
In recent years, graphyne was found to be the only 2D carbon material that has both sp and sp2 hybridization. It has received significant attention because of its great potential in the field of optoelectronics, which arises due to its sma…
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Ultrasound-promoted synthesis of γ-graphyne for supercapacitor and photoelectrochemical applications Open
As a novel type of carbon materials, graphynes possesses the merits of high carrier mobility and large surface areas, etc. However, to date, the main research of graphynes is focused on theoretical calculation whereas few strategies have b…
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Aqueous proton-selective conduction across two-dimensional graphyne Open
The development of direct methanol fuel cells is hindered by the issue of methanol crossover across membranes, despite the remarkable features resulting from the use of liquid fuel. Here we investigate the proton-selective conduction behav…
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Transparent proton transport through a two-dimensional nanomesh material Open
Molecular sieving is of great importance to proton exchange in fuel cells, water desalination, and gas separation. Two-dimensional crystals emerge as superior materials showing desirable molecular permeability and selectivity. Here we demo…
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Ferromagnetism and Wigner crystallization in kagome graphene and related structures Open
Interaction in a flat band is magnified due to the divergence in the density\nof states, which gives rise to a variety of many-body phenomena such as\nferromagnetism and Wigner crystallization. Until now, however, most studies of\nthe flat…
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Metallated Graphynes as a New Class of Photofunctional 2D Organometallic Nanosheets Open
Two‐dimensional (2D) nanomaterials are attracting much attention due to their excellent electronic and optical properties. Here, we report the first experimental preparation of two free‐standing mercurated graphyne nanosheets via the inter…
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Cp-Graphyne: A Low-Energy Graphyne Polymorph with Double Distorted Dirac Points Open
[Image: see text] In the present investigation, we have proposed a novel form of two-dimensional (2D) carbon allotropes with the aid of first-principle density functional theory-based calculations. The carbon polymorph is mainly composed o…
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The influence of the grafted aryl groups on the solvation properties of the graphyne and graphdiyne - a MD study Open
The mechanism of the adsorption and grafting of diazonium cations onto the surface of graphyne and graphdiyne was investigated using Density Functional Theory (DFT). The adsorption energy (both in vacuum and water as solvent) of the phenyl…
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N-, B-, P-, Al-, As-, and Ga-graphdiyne/graphyne lattices: first-principles investigation of mechanical, optical and electronic properties Open
We predicted novel N-, B-, P-, Al-, As-, Ga-graphdiyne/graphyne 2D lattices and explored their mechanical, thermal stability, electronic and optical characteristics.
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Using Pd-Doped γ-Graphyne to Detect Dissolved Gases in Transformer Oil: A Density Functional Theory Investigation Open
To realize a high response and high selectivity gas sensor for the detection dissolved gases in transformer oil, in this study, the adsorption of four kinds of gases (H2, CO, C2H2, and CH4) on Pd-graphyne was investigated, and the gas sens…
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Diffusion and self-assembly of C60 molecules on monolayer graphyne sheets Open
The motion of a fullerene ( C 60 ) on 5 different types of graphyne is studied by all-atom molecular dynamics simulations and compared with former studies on the motion of C 60 on graphene. The motion shows a diffusive behavior which consi…
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Design of Graphdiyne and Holey Graphyne‐Based Single Atom Catalysts for CO<sub>2</sub> Reduction With Interpretable Machine Learning Open
Using electrochemical CO 2 reduction reaction (CO 2 RR) to synthesize value‐added hydrocarbons provides a useful solution for environmental issues and energy crisis. However, this process is impeded by the low activity and selectivity of e…
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Polycyclic Hydrocarbons from [4<i>n</i>]Annulenes: Correlation versus Hybridization Forces in the Formation of Diradicaloids Open
The conceptual connections between [4 n ] Hückel antiaromaticity, disjoint orbitals, correlation energy, pro‐aromaticity and diradical character for a variety of extended π‐conjugated systems, including some salient recent examples of nano…
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Finite Element Modelling and Mechanical Characterization of Graphyne Open
Graphyne is an allotrope of carbon with excellent mechanical, electrical, and optical properties. The scientific community has been increasingly interested in its characterization and computational simulation, using molecular dynamics (MD)…
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Adsorption properties of the phosgene molecule on pristine graphyne, BN- and Si-doped graphynes: DFT study Open
This work explores the influence of adatoms such as boron (B), nitrogen (N), and silicon (Si) on the activity of graphyne toward phosgene adsorption by the density functional theory (DFT) calculations. The adsorbent systems include virgin …
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Multiscale Design of Graphyne‐Based Materials for High‐Performance Separation Membranes Open
By varying the number of acetylenic linkages connecting aromatic rings, a new family of atomically thin graph‐ n ‐yne materials can be designed and synthesized. Generating immense scientific interest due to its structural diversity and exc…
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Direct Synthesis of Crystalline Graphtetrayne—A New Graphyne Allotrope Open
Open AccessCCS ChemistryCOMMUNICATION1 Apr 2021Direct Synthesis of Crystalline Graphtetrayne—A New Graphyne Allotrope Qingyan Pan, Siqi Chen, Chenyu Wu, Feng Shao, Jing Sun, Lishui Sun, Zhaohui Zhang, Yixiao Man, Zhibo Li, Lixia He and Yin…
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Synthesis of radiaannulene oligomers to model the elusive carbon allotrope 6,6,12-graphyne Open
Graphyne allotropes of carbon are fascinating materials, and their electronic properties are predicted to rival those of the “wonder material” graphene. One allotrope of graphyne, having rectangular symmetry rather than hexagonal, stands o…
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Advances on Graphyne‐Family Members for Superior Photocatalytic Behavior Open
Graphyne (GY) and graphdiyne (GDY) have been employed in photocatalysis since 2012, presenting intriguing electronic and optical properties, such as high electron mobility and intrinsic bandgap due to their high π ‐conjugated structures. A…
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Thermoelectric Properties of Pristine Graphyne and the BN-Doped Graphyne Family Open
In this paper, we have investigated the thermoelectric properties of BN-doped graphynes and compared them with respect to their pristine counterpart using first-principles calculations. The effect of temperature on the thermoelectric prope…
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A Novel Nanoporous Graphite Based on Graphynes: First-Principles Structure and Carbon Dioxide Preferential Physisorption Open
Ubiquitous graphene is a stricly 2D material representing an ideal adsorbing platform due to its large specific surface area as well as its mechanical strength and resistance to both thermal and chemical stresses. However, graphene as a bu…
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A graphyne spoked wheel Open
γ-Graphyne is an emerging carbon allotrope, and synthesis of large-size atomically precise γ-graphyne fragments would be crucial to understand its distinctive properties. Herein, a long-sought-after graphyne spoked wheel with 6-fold symmet…
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Boron-phosphorous doped graphyne: A near-infrared light absorber Open
The first-principle calculation with many-body effects explore the electronic and optical properties of newly designed ‘graphyne with BP at hexagonal ring’ (labeled as BP-yne). Our calculations show that BP-yne surface is a direct band gap…
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Unusual structural and electronic properties of porous silicene and germanene: insights from first-principles calculations Open
Using first-principles calculations, we investigate the geometric structures and electronic properties of porous silicene and germanene nanosheets, which are the Si and Ge analogues of α-graphyne (referred to as silicyne and germanyne). It…
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Novel hollow all-carbon structures Open
A new family of cavernous all-carbon structures built from graphyne sheets could be the key to new promising materials.