First-principles investigation of graphene fluoride and graphane

Leenaerts, Ortwin; Peelaers, Hartwin; Hernández-Nieves, A. D.; Partoens, B.; Peeters, F. M.

doi:10.1103/physrevb.82.195436

Cited by 424 publications

(505 citation statements)

References 43 publications

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“…They found that a structure similar to configuration C 12 is lower in formation energy compared to that of C 13 . In this work, we have examined similar configurations on 2×1 single layer graphene, and our results show the same trend as theirs 62 . When 2×1 bilayer graphene is considered, the trend alters.…”

Section: B Stability Analysis and Structural Propertiessupporting

confidence: 58%

“…This is due to the fact that they are made up of pair combinations of the conformers. The highest formation energy found for C 12 is in contrast with the findings of Leenaerts et al 62 for their studies of a similar kind of hydrogen arrangement on 2×1 single layer graphene. They found that a structure similar to configuration C 12 is lower in formation energy compared to that of C 13 .…”

Section: B Stability Analysis and Structural Propertiescontrasting

confidence: 56%

“…al. 62 considering single layer graphene. In C 11 -C 13 , the chair, zigzag and boat conformers are observed as shown on Fig.…”

Section: Resultsmentioning

confidence: 99%

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Van der Waals density-functional study of 100% hydrogen coverage on bilayer graphene

Mapasha

Andrew

Chetty

2013

Computational Materials Science

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We investigate all hydrogen configurations that exist in a 1×1 unit cell of bilayer graphene at 100% coverage to find the low energy competing configurations using density functional theory (DFT). Other unique configurations, obtained from a 2×1 supercell, are also investigated. The GGA-PBE functional and four variants of non-local van der Waals density functionals namely, vdW-DF, vdW-DF2, vdW-DF-C09 x , and vdW-DF2-C09 x are used to account for the exchange correlation effects. Ten unique hydrogen configurations are identified for 1×1 unit cell bilayer graphene, and nine of these structures are found to be energetically stable with three low energy competing configurations. One arrangement found to exist in both 1×1 and 2×1 cell sizes is the most energetically stable configuration of all considered. For some of the configurations identified from the 2×1 supercell, it is found that the effect of hydrogenation results in greatly distorted hexagonal layers resulting in unequal bond distances between the carbon atoms. Also, interaction between the hydrogen-decorated planes greatly affects the energetics of the structures. The vdW-DF-C09 x functional is found to predict the shortest interlayer distances for all the configurations, whereas the GGA-PBE functional predicts the largest. For the most energetically favorable configuration, hydrogenation is found to reduce the elastic properties compared with pristine bilayer graphene.

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Section: B Stability Analysis and Structural Propertiessupporting

confidence: 58%

Section: B Stability Analysis and Structural Propertiescontrasting

confidence: 56%

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Van der Waals density-functional study of 100% hydrogen coverage on bilayer graphene

Mapasha

Andrew

Chetty

2013

Computational Materials Science

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“…3 (h) where the averaged C-C distance of a hexagon is shown to increase with D H local . This expansion is an additional geometric effect played by sp 3 bonded carbons [47].…”

Section: Figmentioning

confidence: 99%

Hydrogenation Facilitates Proton Transfer through Two-Dimensional Honeycomb Crystals

Feng

Chen

Fang

et al. 2017

J. Phys. Chem. Lett.

100

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Recent experiments have triggered a debate about the ability of protons to transfer through individual layers of graphene and hexagonal boron nitride (h-BN). However, calculations have shown that the barriers to proton penetration can, at more than 3 eV, be excessively high. Here, on the basis of first principles calculations, we show that the barrier for proton penetration is significantly reduced, to less than 1 eV, upon hydrogenation even in the absence of pinholes in the lattice. Analysis reveals that the barrier is reduced because hydrogenation destabilises the initial state (a deep-lying chemisorption state) and expands the honeycomb lattice through which the protons penetrate. This study offers a rationalization of the fast proton transfer observed in experiments, and highlights the ability of proton transport through single-layer materials in hydrogen rich solutions.

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“…[3][4][5][6] In spite of its unique properties, due to the lack of a band gap and its weak light adsorption, graphene research efforts have focused on graphene composites over the past five years. Studies have demonstrated the existence of several chemically converted graphene structures such as grapheneoxide (GO), 7-9 graphane (CH), [10][11][12][13][14] fluorographene (CF), [15][16][17][18][19] and chlorographene (CCl). [20][21][22] High-quality insulating behavior, thermal stability and extraordinary mechanical strength of fluorographene (CF) has inspired intense research on halogenated graphene derivatives.…”

Section: Introductionmentioning

confidence: 99%

Adsorption of alkali, alkaline-earth, and 3dtransition metal atoms on silicene

2013

Self Cite

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The adsorption characteristics of alkali, alkaline earth and transition metal adatoms on silicene, a graphene-like monolayer structure of silicon, are analyzed by means of first-principles calculations. In contrast to graphene, interaction between the metal atoms and the silicene surface is quite strong due to its highly reactive buckled hexagonal structure. In addition to structural properties, we also calculate the electronic band dispersion, net magnetic moment, charge transfer, workfunction and dipole moment of the metal adsorbed silicene sheets. Alkali metals, Li, Na and K, adsorb to hollow site without any lattice distortion. As a consequence of the significant charge transfer from alkalis to silicene metalization of silicene takes place. Trends directly related to atomic size, adsorption height, workfunction and dipole moment of the silicene/alkali adatom system are also revealed. We found that the adsorption of alkaline earth metals on silicene are entirely different from their adsorption on graphene. The adsorption of Be, Mg and Ca turns silicene into a narrow gap semiconductor. Adsorption characteristics of eight transition metals Ti, V, Cr, Mn, Fe, Co, Mo and W are also investigated. As a result of their partially occupied d orbital, transition metals show diverse structural, electronic and magnetic properties. Upon the adsorption of transition metals, depending on the adatom type and atomic radius, the system can exhibit metal, half-metal and semiconducting behavior. For all metal adsorbates the direction of the charge transfer is from adsorbate to silicene, because of its high surface reactivity. Our results indicate that the reactive crystal structure of silicene provides a rich playground for functionalization at nanoscale.

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First-principles investigation of graphene fluoride and graphane

Cited by 424 publications

References 43 publications

Van der Waals density-functional study of 100% hydrogen coverage on bilayer graphene

Van der Waals density-functional study of 100% hydrogen coverage on bilayer graphene

Hydrogenation Facilitates Proton Transfer through Two-Dimensional Honeycomb Crystals

Adsorption of alkali, alkaline-earth, and 3dtransition metal atoms on silicene

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