Graphane hits the stage

Agbenyega, Jonathan

doi:10.1016/s1369-7021(09)70035-5

Cited by 2 publications

(3 citation statements)

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“…9 Aside from the intrinsic potential in nanoelectronic applications, because of its high hydrogen content and the reversibility of the hydrogenation process, 7 it immediately attracted attention for applications in advanced hydrogen storage technologies. 11,12 The two-dimensional hydrocarbon nature of graphane opens the possibility of creating a broad range of extended planar molecules through chemical functionalization. Substitution by halides (-Cl, -F) and hydroxyl groups (-OH) are already known.…”

Section: Introductionmentioning

confidence: 99%

“…a broad range of applications, above and beyond those found for graphene itself. 12 Besides the practical applications, graphane also represents an ideal system for theoretical investigation of functionalized surfaces. In general, graphene has become the de facto standard for the modeling of flat and uniform surfaces in computer simulations studies.…”

Section: Introductionmentioning

confidence: 99%

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Wettability of pristine and alkyl-functionalized graphane

Vanzo

Bratko

Luzar

2012

The Journal of Chemical Physics

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Graphane is a hydrogenated form of graphene with high bandgap and planar structure insensitive to a broad range of chemical substitutions. We describe an atomistic simulation approach to predict wetting properties of this new material. We determine the contact angle to be 73°. The lower hydrophobicity compared to graphene is explained by the increased planar density of carbon atoms while we demonstrate that the presence of partial charges on carbon and hydrogen atoms plays only a minor role. We further examine the effects of graphane functionalization by alkyl groups of increasing chain lengths. The gradual increase in contact angle with chain length offers a precise control of surface wettability. A saturated contact angle of 114° is reached in butylated form. We find the saturation of contact angle with respect to the length of the functional groups to coincide with the loss of water's ability to penetrate the n-alkyl molecular brush and interact with carbon atoms of the underlying lattice. Since no experimental data have yet become available, our modeling results provide the first estimate of the wettability of graphane. The results also show how its alkyl functionalization provides the basis for a variety of chemical modifications to tune hydrophilicity while preserving the planar geometry of the substrate.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Wettability of pristine and alkyl-functionalized graphane

Vanzo

Bratko

Luzar

2012

The Journal of Chemical Physics

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“…To achieve this goal, biocompatible low voltage actuatable materials are desired. A recent significant step is the discovery of an actuator base on the biopolymer cellulose 7, 8. Cellulose, the most abundant natural polymer, is not only a lightweight, low‐cost, sustainable resource with potential in energy transformation, but also biocompatible and biodegradable.…”

Section: Methodsmentioning

confidence: 99%