Strong interaction between 5f-electron atoms (Th-Cm) and point-defect graphene

The adsorption of actinides (An) atoms (AnThCm) on graphene surface with mono-vacancy (MV) and di-vacancy (DV) defects were studied with ZORA-DFT calculations. The interaction strengths of An and C in defective graphene are highly enhanced relative to pristine graphene. The magnetic moments of An-graphene with MV and DV defects are reduced by 2μb relative to the isolated An atoms due to the strong coupling between An and the neighboring carbon atoms. The AnC bondings show predominantly covalent nature, as observed by the electron density topological parameters. Bond overlap population (BOP) analysis indicates that the 6d orbitals of An atoms participate in the bonding to a higher degree than the 5f orbitals.