Hydrogen on graphene with low amplitude ripples: First-principles calculations

Lobzenko, Ivan; Baimova, Julia A.; Krylova, Karina A.

doi:10.1016/j.chemphys.2019.110608

Cited by 10 publications

(7 citation statements)

References 44 publications

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“…In this study, we provide a detailed explanation of water diffusion and its impact on a wrinkled bilayer graphene system characterized by geometrical and electronic parameters. Our results can articulate the reasoning behind various applications based upon the interaction of water with the graphene system [39,40], and change in electronic properties of different 2D materials with wrinkles [41,42]. Our study is composed of three phases.…”

Section: Introductionsupporting

confidence: 60%

“…The change in the shape of the graphene-nanobubbles under the effect of trapped water was studied by Kalashami et al [39]. Moreover, there are some studies on the first principle-based analysis of WGNR [40][41][42]. However, these studies do not address the questions of wrinkle dynamics and its impact on electronic structures due to water diffusion and evaporation.…”

Section: Introductionmentioning

confidence: 99%

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Computational study of the water-driven graphene wrinkle life-cycle towards applications in flexible electronics

Kashyap

Yang

Datta

2020

Sci Rep

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The ubiquitous presence of wrinkles in two-dimensional materials alters their properties significantly. It is observed that during the growth process of graphene, water molecules, sourced from ambient humidity or transferred method used, can get diffused in between graphene and the substrate. The water diffusion causes/assists wrinkle formation in graphene, which influences its properties. The diffused water eventually dries, altering the geometrical parameters and properties of wrinkled graphene nanoribbons. Our study reveals that the initially distributed wrinkles tend to coalesce to form a localized wrinkle whose configuration depends on the initial wrinkle geometry and the quantity of the diffused water. The movement of the localized wrinkle is categorized into three modes—bending, buckling, and sliding. The sliding mode is characterized in terms of velocity as a function of diffused water quantity. Direct bandgap increases linearly with the initial angle except the highest angle considered (21°), which can be attributed to the electron tunneling effect observed in the orbital analysis. The system becomes stable with an increase in the initial angle of wrinkle as observed from the potential energy plots extracted from MD trajectories and confirmed with the DOS plot. The maximum stress generated is less than the plastic limit of the graphene.

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Section: Introductionsupporting

confidence: 60%

Section: Introductionmentioning

confidence: 99%

Computational study of the water-driven graphene wrinkle life-cycle towards applications in flexible electronics

Kashyap

Yang

Datta

2020

Sci Rep

View full text Add to dashboard Cite

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“…Particularly, large in-plane compressive strain, which is beyond the Euler-type buckling limit (−0.7 to −0.8%), can open an electronic band gap by inducing periodic out-of-plane bending, or ripples . Strains beyond this limit are experimentally achieved by confining graphene monolayers in a polymer matrix or a diamond anvil cell. , However, previous theoretical studies have found difficulties that the prediction of ripple wavelengths is predetermined by the choice of periodic simulation cell. ,− The nature of the interplay between monovacancies and strain-induced ripples remains an open question. Some preliminary results have been obtained by either applying tensile strains , or under the assumption that the strained graphene sheet is ideally flat .…”

Section: Introductionmentioning

confidence: 99%

“… 30 , 31 However, previous theoretical studies have found difficulties that the prediction of ripple wavelengths is predetermined by the choice of periodic simulation cell. 21 , 32 − 37 The nature of the interplay between monovacancies and strain-induced ripples remains an open question. Some preliminary results have been obtained by either applying tensile strains 22 , 25 or under the assumption that the strained graphene sheet is ideally flat.…”

Section: Introductionmentioning

confidence: 99%

Strain-Tuneable Magnetism and Spintronics of Distorted Monovacancies in Graphene

2022

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The electronic and spintronic properties of the monovacancies in freestanding and isotopically compressed graphene are investigated using hybrid exchange density functional perturbation theory. When the effects of electronic self-interaction are taken into account, an integer magnetic moment of 2 μ B is identified for a Jahn− Teller reconstructed V 1 (5−9) monovacancy in freestanding graphene. For graphene with stable ripples induced by a compressive strain of 5%, a bond reconstruction produces a V 1 (55−66) structure for the monovacancy, which is localized at the saddle points of the ripple. The sizeable local distortion induced by reconstruction modifies both the geometric and electronic properties of rippled graphene and quenches the magnetic moment of the vacancy due to the sp 3 hybridization of the central atom. The nonmagnetic V 1 (55−66) structure is found to be stable on rippled structures, with the formation energy ∼2.3 eV lower than that of the metastable distorted V 1 (5−9) structures localized at sites other than the saddle points. The electronic ground state of distorted V 1 (5−9) corresponds to a wide range of fractional magnetic moments (0.50−1.25 μ B ). The computed relative stabilities and the electronic and magnetic properties of the V 1 (5−9) structures are found to be closely related to their local distortions. This analysis of the fundamental properties of defective graphene under compression suggests a number of strategies for generating regular defect patterns with tuneable magnetic and electronic properties and may, therefore, be used as a novel technique to achieve more precise control of graphene electronic structure for various application scenarios such as transistors, strain sensors, and directed chemisorption.

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“…In these works, it is shown, that the adsorption of hydrogen atoms by the graphene surface leads to a change in the hybridization of carbon atoms from sp 2 to sp 3 . At the same time, the formation of ripples in layered graphene affects the binding energy between carbon and hydrogen atoms [30,31]. So the bonding energy formed between a hydrogen and a carbon atom inside the graphene ripple is lower than outside the ripple.…”

Section: Introductionmentioning

confidence: 99%

Effect of external pressure on the hydrogen storage capacity of a graphene flake: molecular dynamics

2022

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The hydrogenation process of a crumpled graphene flake under the temperature and pressure is calculated by molecular dynamics. A graphene flake is placed in a hydrogen atmosphere containing both atomic and molecular hydrogen and exposed at finite temperature and pressure in an isothermal-isobaric (NPT) ensemble. Results show that the best gravimetric density is achieved at 77 K and external pressure of 140 atm. However, the increase in the gravimetric density at 77 K is due to the physical adsorption of hydrogen molecules, i.e., van der Waals forces are formed between the carbon surface and H 2 molecules. At room temperature, the number of H atoms that formed a covalent bond with the edge C atoms increases during exposure at this temperature. The molecular dynamics simulation demonstrates that different types of hydrogen adsorption by a graphene flake predominate at two temperatures: at 77 K, physical adsorption plays the main role, and at 300 K, chemical adsorption. And the combination of high external pressure and low temperature makes it possible to achieve high values of a hydrogen sorption.

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Hydrogen on graphene with low amplitude ripples: First-principles calculations

Cited by 10 publications

References 44 publications

Computational study of the water-driven graphene wrinkle life-cycle towards applications in flexible electronics

Computational study of the water-driven graphene wrinkle life-cycle towards applications in flexible electronics

Strain-Tuneable Magnetism and Spintronics of Distorted Monovacancies in Graphene

Effect of external pressure on the hydrogen storage capacity of a graphene flake: molecular dynamics

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