Ab initio study of non-common graphane polymorphs
Konstantin P. Katin 1,2
Konstantin S. Grishakov 1,2
Vladimir S. Prudkovskiy 2,3
Mikhail M. Maslov 1,2
1 National Research Nuclear University MEPhI, Moscow, Russian Federation
2 Research Institute for the Development of Scientific and Educational Potential of Youth, Moscow, Russian Federation
3 Georgia Institute of Technology, Atlanta, United States
Abstract
We carried out density functional calculations to compare relative stabilities of graphane different polymorphs. Effects of mechanical strain, local curvature and external electric field were taken into account. Under ambient conditions, common "chess-like" graphane is much more stable then other polymorphs. However, strain-induce ripples provide advantage to other polymorphic forms. Based on our calculations, we predicted a way to produce non-common graphane via hydrogenation of rippled graphene sheet. Along with hydrogen, other functional groups (Cl, F, OH) also demonstrate non-common ordering on the rippled graphene surface.
Speaker
Konstantin P. Katin
National Research Nuclear University MEPhI
Russia
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