Abstract:
The properties of a SiC(0001)–H–C(graphene) system have been studied by considering a cluster comprising two C atoms of graphene, three Si atoms of the SiC substrate, and two or three channeled H atoms. Calculations of the electron structure and bond energies are performed using the Harrison bonding orbital method. The influence of channeled H atoms on the system energy are analyzed using two schemes. It is shown that the scheme (A $\to$ B) involving two H atoms is energetically unfavorable, while the scheme (A $\to$ C) with three H atoms provides a gain in the energy.
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