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- W1719518702 abstract "Graphane is a two-dimensional system consisting of a single planar layer of fully saturated (sp$^3$ hybridization) carbon atoms with H atoms attached to them in an alternating pattern (up and down with relation to the plane defined by the carbon atoms). Stable graphane structures were theoretically predicted to exist some years ago and just experimentally realized through hydrogenation of graphene membranes. In this work we have investigated using textit{ab initio} and reactive molecular dynamics the role of H frustration (breaking the H atoms up and down alternating pattern) in graphane-like structures. Our results show that H frustration significantly contributes to lattice contraction. The dynamical aspects of converting graphene to graphane is also addressed." @default.
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- W1719518702 date "2009-03-02" @default.
- W1719518702 modified "2023-09-26" @default.
- W1719518702 title "Graphene to Graphane: The Role of H Frustration in Lattice Contraction" @default.
- W1719518702 hasPublicationYear "2009" @default.
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