Palladium atoms and its dimers adsorbed on graphene: First-principles study

In this work we have studied the stabilty, electronic and magnetic properties of Pd adatoms and dimers adsorbed on graphene system using first-principles calculations. The adsorption energies for Pd adatom and its dimer have been found to range from −0.986 to −1.135 eV and −0.165 to −1.101 eV, respectively, which signify stable configuration and future utilization of this system in catalysis. A shift but no separation of π and π⁎ bands at the Dirac point has been observed in case of Pd dimer adsorption in perpendicular configuration, which can be accounted for the breaking of symmetry of the graphene structure due to adsorption. 64–68% spin polarization P(EF) and 1.944–1.990 μB magnetic moment have been observed for Pd dimers adsorbed on graphene in perpendicular configuration for different sites. The unequal values of partial density of states for 4d and 5s orbitals of Pd dimers at Fermi level have been found to be responsible for the generation of high spin polarization.