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WIREs Comput Mol Sci
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Atomically thin crystals have recently been the focus of attention, in particular, after the synthesis of graphene, a monolayer hexagonal crystal structure of carbon. In this novel material class, the chemically derived graphenes have attracted tremendous interest. It was shown that, although bulk graphite is a chemically inert material, the surface of single layer graphene is rather reactive against individual atoms. So far, synthesis of several graphene derivatives have been reported such as hydrogenated graphene ‘graphane’ (CH), fluorographene (CF), and chlorographene (CCl). Moreover, the stability of bromine and iodine covered graphene were predicted using computational tools. Among these derivatives, easy synthesis, insulating electronic behavior and reversibly tunable crystal structure of graphane make this material special for future ultra‐thin device applications. This overview surveys structural, electronic, magnetic, vibrational, and mechanical properties of graphane. We also present a detailed overview of research efforts devoted to the computational modeling of graphane and its derivatives. Furthermore recent progress in synthesis techniques and possible applications of graphane are reviewed as well. WIREs Comput Mol Sci 2015, 5:255–272. doi: 10.1002/wcms.1216 This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Electronic Structure Theory > Semiempirical Electronic Structure Methods Electronic Structure Theory > Combined QM/MM Methods
Five isomers of graphane in which every C atom is equivalent. Blue and red colors indicate H adsorption, respectively, above and below the graphene layer.
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Evolution of the energy bandgap (a) and electronic dispersion (b) as a function of strain. (From Ref )
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(a) Energy bandgap of zigzag and armchair nanoribbons as a function of ribbon width. (b) Magnetic ground state analysis of zigzag graphane nanoribbons from Ref .
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Magnetic properties of graphane with various defects created by removing H atoms and C–H pairs. (From Ref )
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Top and side view of bilayer diamane structure. (From Ref )
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Top and side view of the C4H crystal structure. (From Ref )
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Changes in Raman spectra of graphene caused by hydrogenation (color online). The spectra are normalized to have a similar intensity of the G peak. (a) Graphene on SiO2. (b) Free‐standing graphene. Red, blue, and green curves (top to bottom) correspond to pristine, hydrogenated, and annealed samples, respectively. (Reproduced with permission from Ref . Copyright 2009 The American Association for the Advancement of Science)
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Phonon dispersion of graphane in the chair configuration. The dots are the directly calculated frequencies and the lines are interpolated values. The inset shows the first Brillouin zone and the wavevector path used. The right‐hand side shows the phonon DOS.
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(a) The excitonic spectrum of bound states in graphane from Ref . (b) The imaginary part of the dielectric function of graphane calculated within DFT (DFT+RPA), with e–e interactions (G0W0+RPA), and with e–e and e–h interaction (G0W0+BSE) from Ref .
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Top and side views of the VBM (a) and CBM (b) states of graphane. (From Ref )
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The total and projected density of states of graphane. (From Ref )
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(a) Crystal structure of graphane in chair configuration from Ref . (b) Band structure of graphane from Ref .
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Electronic Structure Theory > Semiempirical Electronic Structure Methods
Electronic Structure Theory > Combined QM/MM Methods
Electronic Structure Theory > Ab Initio Electronic Structure Methods

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