T Roman et al 2009 J. Phys.: Condens. Matter 21 474219 doi:10.1088/0953-8984/21/47/474219
T Roman1, W A Diño2, H Nakanishi1 and H Kasai1
Show affiliationsWe review the physical mechanisms that lead toward the conversion of graphene into its fully hydrogenated counterpart, which is a material that possesses properties closer to those of diamond than graphene. These are discussed from a theoretical perspective, i.e., from calculations based on density functional theory. We first discuss stability trends in small clusters of adsorbed hydrogen, as well as surface structure and concurrent reactivity changes for graphene one-face and two-face hydrogenation. Effects of adsorbed hydrogen on graphene electronic states, which are essential to adsorbed hydrogen structure discrimination, are also discussed.
82.30.-b Specific chemical reactions; reaction mechanisms
61.48.-c Structure of fullerenes and related hollow molecular clusters
68.35.B- Structure of clean surfaces (and surface reconstruction)
73.20.At Surface states, band structure, electron density of states
Surfaces, interfaces and thin films
Nanoscale science and low-D systems
Issue 47 (25 November 2009)
Received 20 April 2009, in final form 12 July 2009
Published 5 November 2009
T Roman et al 2009 J. Phys.: Condens. Matter 21 474219
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