Fully Hydrogenated and Fluorinated Bigraphenes–Diamanes: Theoretical and Experimental Studies
C, 2021 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.
Leonid A. Chernozatonskii +2 more
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Orbital momentum Hall effect in p-doped graphane [PDF]
, 2010 It is shown that an electric field applied to p-doped graphane generates a dissipationless orbital momentum Hall current. In the clean limit the corresponding Hall conductivity is independent of the concentration of holes.
Tokatly, I. V.
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Energy band modulation of graphane by hydrogen-vacancy chains: A first-principles study
AIP Advances, 2014 We investigated a variety of configurations of hydrogen-vacancy chains in graphane by first-principles density functional calculation. We found that graphane with two zigzag H-vacancy chains segregated by one or more H chain is generally a nonmagnetic ...
Bi-Ru Wu, Chih-Kai Yang
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Toward automated screening of band gap sensitivity in 2D materials
JPhys Materials, 2023 Computational materials science relies on simple, yet efficient, measures and indicators of the modeled materials’ properties. Ideally, the desired properties should be linked to such scalar quantities that can be obtained in polynomial time and ...
Roman Fanta, Matúš Dubecký
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Stacking and band structure of van der Waals bonded graphane multilayers [PDF]
, 2010 We use density functional theory and the van der Waals density functional (vdW-DF) method to determine the binding separation in bilayer and bulk graphane and study the changes in electronic band structure that arise with the multilayer formation.
Hyldgaard, Per, Rohrer, Jochen
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A Continuous Action Space Tree search for INverse desiGn (CASTING) framework for materials discovery
npj Computational Materials, 2023 Material properties share an intrinsic relationship with their structural attributes, making inverse design approaches crucial for discovering new materials with desired functionalities.
Suvo Banik +7 more
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Structure of graphane polymorphs
Journal of Physics: Conference Series, 2017 Calculations of the structure and electronic properties for five structural variations of graphane were performed within the framework of density functional theory (DFT) with generalized gradient approximations (GGA). The electron densities of states and band structure of graphene crystals have been calculated. It has been established that the band gap
T E Belenkova +3 more
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Mechanochemical Reaction in Graphane under Uniaxial Tension [PDF]
The Journal of Physical Chemistry C, 2011 15 pages, 9 figures, 2 ...
Popova N.A., Sheka E.F.
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Dielectric response and excitations of hydrogenated free-standing graphene
Carbon Trends, 2023 The conversion of semimetallic suspended graphene (Gr) to a large-gap semiconducting phase is here realized by controlled adsorption of atomic hydrogen (deuterium) on free-standing nanoporous Gr veils.
Maria Grazia Betti +18 more
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Curvature dependence of the effect of ionic functionalization on the attraction among nanoparticles in dispersion [PDF]
, 2018 Solubilization of nanoparticles facilitates nanomaterial processing and enables new applications. An effective method to improve dispersibility in water is provided by ionic functionalization.We explore how the necessary extent of functionalization ...
Alenka Luzar +5 more
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