Graphane
View article: Phonon hydrodynamics in two-dimensional materials
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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Reinterpreting π-stacking Open
Examination of the question “is π-stacking a unique form of dispersion?” reveals that planarity, rather than aromaticity per se , facilitates especially strong interactions between polycyclic aromatic hydrocarbons.
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High anisotropy of fully hydrogenated borophene Open
We have studied the mechanical properties and phonon dispersions of fully hydrogenated borophene (borophane) under strains by first principles calculations.
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Towards stoichiometric analogues of graphene: graphane, fluorographene, graphol, graphene acid and others Open
Stoichiometric derivatives of graphene, having well-defined chemical structure and well-defined chemical bonds, are of a great interest to the 2D materials research.
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Striving Toward Noble-Metal-Free Photocatalytic Water Splitting: The Hydrogenated-Graphene–TiO<sub>2</sub> Prototype Open
Graphane, graphone and hydrogenated graphene (HG) have been extensively studied in recent years due to their interesting properties and potential use in commercial and industrial applications. The present study reports investigation of hyd…
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Revisiting Graphene Oxide Chemistry via Spatially-Resolved Electron Energy Loss Spectroscopy Open
The type and distribution of oxygen functional groups in graphene oxide and
\nreduced graphene oxide remain still a subject of great debate. Local analytic techniques
\nare required to access the chemistry of these materials at a nanometr…
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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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Adsorption of H<sub>2</sub>S on graphane decorated with Fe, Co and Cu: a DFT study Open
Herein, density functional theory (DFT) calculations were performed to investigate the adsorption of a H2S molecule on the surface of hydrogenated graphene (graphane).
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Fundamental principles for calculating charged defect ionization energies in ultrathin two-dimensional materials Open
Defects in two-dimensional (2D) materials are becoming prominent candidates for quantum emitters and scalable optoelectronic applications. However, several physical properties that characterize their behavior, such as charged defect ioniza…
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Pressure‐Induced Diels–Alder Reactions in C<sub>6</sub>H<sub>6</sub>‐C<sub>6</sub>F<sub>6</sub> Cocrystal towards Graphane Structure Open
Pressure‐induced polymerization (PIP) of aromatics is a novel method for constructing sp 3 ‐carbon frameworks, and nanothreads with diamond‐like structures were synthesized by compressing benzene and its derivatives. Here by compressing a …
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Hydrogenation of Graphene by Reaction at High Pressure and High Temperature Open
The chemical reaction between hydrogen and purely sp(2)-bonded graphene to form graphene's purely sp(3)-bonded analogue, graphane, potentially allows the synthesis of a much wider variety of novel two-dimensional materials by opening a pat…
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Studying the electronic and phononic structure of penta-graphane Open
In this paper, we theoretically consider a two dimensional nanomaterial which is a form of hydrogenated penta-graphene; we call it penta-graphane. This structure is obtained by adding hydrogen atoms to the sp2 bonded carbon atoms of penta-…
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Stone–Wales Defects Cause High Proton Permeability and Isotope Selectivity of Single‐Layer Graphene Open
While the isotope‐dependent hydrogen permeability of graphene membranes at ambient condition has been demonstrated, the underlying mechanism has been controversially discussed during the past 5 years. The reported room‐temperature proton‐o…
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Pressure‐Induced Polymerization of Acetylene: Structure‐Directed Stereoselectivity and a Possible Route to Graphane Open
Geometric isomerism in polyacetylene is a basic concept in chemistry textbooks. Polymerization to cis‐isomer is kinetically preferred at low temperature, not only in the classic catalytic reaction in solution but also, unexpectedly, in the…
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Nanosized graphane (C<sub>1</sub>H<sub>1.14</sub>)<sub>n</sub> by hydrogenation of carbon nanofibers by Birch reduction method Open
Fully hydrogenated graphane nanostructures were prepared from graphite nanofibers by Birch reduction reaction.
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Synthesis of 2D Germanane (GeH): a New, Fast, and Facile Approach Open
Germanane (GeH), a germanium analogue of graphane, has recently attracted considerable interest because its remarkable combination of properties makes it an extremely suitable candidate to be used as 2D material for field effect devices, p…
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Fluorographane (C<sub>1</sub>H<sub>x</sub>F<sub>1−x−δ</sub>)<sub>n</sub>: synthesis and properties Open
Fluorographane (C1HxF1−x−δ)n was obtained from graphene by hydrogenation via the Birch reaction with consequent fluorination of the resulting graphane.
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From Two‐ to Three‐Dimensional Structures of a Supertetrahedral Boran Using Density Functional Calculations Open
With help of the DFT calculations and imposing of periodic boundary conditions the geometrical and electronic structures were investigated of two‐ and three‐dimensional boron systems designed on the basis of graphane and diamond lattices i…
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Fabrication of Millimeter‐Scale, Single‐Crystal One‐Third‐Hydrogenated Graphene with Anisotropic Electronic Properties Open
Periodically hydrogenated graphene is predicted to form new kinds of crystalline 2D materials such as graphane, graphone, and 2D C x H y , which exhibit unique electronic properties. Controlled synthesis of periodically hydrogenated graphe…
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Fully Hydrogenated and Fluorinated Bigraphenes–Diamanes: Theoretical and Experimental Studies Open
Diamanes are 2D diamond-like films that are nanometers in thickness. Diamanes can exist as bilayer or multilayer graphene with various modes of stacking and interlayer covalent sp3 bonds. The term “diamane” is used broadly for a variety of…
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The electrical conductivity of CNT/graphene composites: a new method for accelerating transmission function calculations Open
We present a new universal method to accelerate calculations of transmission function and electrical conductance of 2D materials, the supercell of which may contain hundreds or thousands of atoms. The verification of the proposed method is…
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<i>Ab initio</i> dipolar electron-phonon interactions in two-dimensional materials Open
We develop an ab initio formalism for dipolar electron-phonon interactions\n(EPI) in two-dimensional (2D) materials. Unlike purely longitudinal Fr\\"ohlich\nmodel, we show that the out-of-plane dipoles also contribute to the\nlong-waveleng…
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Gap Opening in Double-Sided Highly Hydrogenated Free-Standing Graphene Open
Conversion of free-standing graphene into pure graphane─where each C atom is sp3 bound to a hydrogen atom─has not been achieved so far, in spite of numerous experimental attempts. Here, we obtain an unprecedented level of hydrogenation (≈9…
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Chemical Functionalization of Pentagermanene Leads to Stabilization and Tunable Electronic Properties by External Tensile Strain Open
Inspired by the unique geometry and novel properties of a newly proposed two-dimensional (2D) carbon allotrope called pentagraphene, we have performed first-principles calculations to study the structural stability and electronic propertie…
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Contrasting interedge superexchange interactions of graphene nanoribbons embedded in-BN and graphane Open
Based on first-principles density-functional theory calculations, we present a comparative study of the electronic structures of ultranarrow zigzag graphene nanoribbons (ZGNRs) embedded in a hexagonal boron nitride (BN) sheet and fully hyd…
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Deuterium Adsorption on Free-Standing Graphene Open
A suitable way to modify the electronic properties of graphene—while maintaining the exceptional properties associated with its two-dimensional (2D) nature—is its functionalisation. In particular, the incorporation of hydrogen isotopes in …
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Respiratory Toxicology of Graphene-Based Nanomaterials: A Review Open
Graphene-based nanomaterials (GBNs) consist of a single or few layers of graphene sheets or modified graphene including pristine graphene, graphene nanosheets (GNS), graphene oxide (GO), reduced graphene oxide (rGO), as well as graphene mo…
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Strain-induced chiral symmetry breaking leads to large Dirac cone splitting in graphene/graphane heterostructure Open
Using first-principles calculations, we report a large band-gap opening in the van der Waals heterostructure of graphene and graphane (hydrogenated graphene) under normal compressive (NC) strain. In the presence of graphane, interlayer cha…
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Group-13 and group-15 doping of germanane Open
Germanane, a hydrogen-terminated graphane analogue of germanium has generated interest as a potential 2D electronic material. However, the incorporation and retention of extrinsic dopant atoms in the lattice, to tune the electronic propert…
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Towards free-standing graphane: atomic hydrogen and deuterium bonding to nano-porous graphene Open
Graphane is formed by bonding hydrogen (and deuterium) atoms to carbon atoms in the graphene mesh, with modification from the pure planar sp 2 bonding towards an sp 3 configuration. Atomic hydrogen (H) and deuterium (D) bonding with C atom…