[摘要]：Previously reported experimental findings on Si-intercalated graphene on SiC(0001) seem to indicate the possibility of an intercalation process based on the migration of the intercalant through atomic defects in the graphene sheet. We employ density functional theory to show that such a process is in fact feasible and obtain insight into its details. By means of total energy and nudged elastic band calculations we are able to establish the mechanism on an atomic level and to determine the driving forces involved in the different steps of the intercalation process through atomic defects. |
