Formation and diffusion characteristics of Pt clusters on Graphene, 1H‐MoS 2 and 1T‐TaS 2

Many experiments have revealed that the surfaces of graphene and graphene‐like structures can play an active role as a host surface for clusterization of transition metal atoms. Motivated by these observations, we investigate theoretically the adsorption, diffusion and magnetic properties of Pt clusters on three different two‐dimensional atomic crystals using first principles density functional theory. We found that monolayers of graphene, molybdenum disulfide (1H‐MoS 2 ) and tantalum disulfide (1T‐TaS 2 ) provide different nucleation characteristics for Pt cluster formation. At low temperatures, while the bridge site is the most favorable site where the growth of a Pt cluster starts on graphene, top‐Mo and top‐Ta sites are preferred on 1H‐MoS 2 and 1T‐TaS 2 , respectively. Ground state structures and magnetic properties of Pt n clusters ( 2,3,4) on three different monolayer crystal structures are obtained. We found that the formation of Pt 2 dimer and a triangle‐shaped Pt 3 cluster perpendicular to the surface are favored over the three different surfaces. While bent rhombus shaped Pt 4 is formed on graphene, the formation of tetrahedral shaped clusters are more favorable on 1H‐MoS 2 and 1T‐TaS 2 . Our study of the formation of Pt n clusters on three different monolayers provides a gateway for further exploration of nanocluster formations on various surfaces.