Abstract:
Molecular dynamics simulation is used to study thermally activated migration of hydrogen atoms in graphone, a magnetic semiconductor formed of a graphene monolayer with one side covered with hydrogen. The temperature dependence of the characteristic time of disordering of graphone via hopping of hydrogen atoms to neighboring carbon atoms is established directly. The activation energy of this process is determined at $E_a$ = (0.05 $\pm$ 0.01) eV. The small value of $E_a$ is indicative of the extremely low thermal stability of graphone. The low stability presents a serious handicap for practical use of the material in nanoelectronics.
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