TY - JOUR
T1 - High-uptake graphene hydrogenation
T2 - A computational perspective
AU - Roman, T.
AU - Diño, W. A.
AU - Nakanishi, H.
AU - Kasai, H.
PY - 2009/11
Y1 - 2009/11
N2 - We 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.
AB - We 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.
UR - http://www.scopus.com/inward/record.url?scp=72249103445&partnerID=8YFLogxK
U2 - 10.1088/0953-8984/21/47/474219
DO - 10.1088/0953-8984/21/47/474219
M3 - Article
AN - SCOPUS:72249103445
SN - 0953-8984
VL - 21
JO - Journal of Physics: Condensed Matter
JF - Journal of Physics: Condensed Matter
IS - 47
M1 - 474219
ER -