First row transition metal atoms embedded in multivacancies in a rippled graphene system

Highlights: • DFT study of a transition metal atom embedded in an 8-order multivacant graphene. • Rippling of such systems is the same as the one observed for the metal-less system. • A correlation between the distortion in the ab plane and the rippling has been found. • Systems with metal atoms have lower magnetic moments than the metal-less system. • Quenching of the magnetic moment is observed for Sc and Cu. Ab-initio calculations based on density functional theory (DFT) have been performed to study systems where a first row transition metal atom is embedded in a rippled graphene due to the existence of an 8-order multivacancy. In addition to these cases, also the inclusion of a zinc atom, with a 3d¹⁰ electron configuration, was also studied. Structural distortions and magnetic response for each system were studied. A correlation was found for the magnitude of the rippling and the distortion in the vacancy. Variation in the trends was found for Cu and Zn cases, which were explained on the basis of the filling of the 3d_x2_-y2 orbital. All the systems exhibit lower magnetic moment in comparison to the metal-less system. The quenching of the magnetic moment due to the carbon atoms in the vacancy is observed for Sc and Cu.