Density functional study of TaSin (n = 1-3, 12) clusters adsorbed to graphene surface

► TaSin clusters on graphene surface keep its free ground-state structures. ► Graphene is helpful to a linear TaSi2 and a planar TaSi3 form their ground-state structures. ► The configurations of TaSin cluster on graphene are dominated by the interaction between Ta and graphene. ► For TaSin/graphene (n = 1and 2) system, charge transfers mainly from cluster to graphene surface, then from graphene to cluster as n ≧ 3. ► Chemisorption is dominant for TaSi and TaSi2 on graphene surface, while physisorption for TaSin (n ≧ 3) clusters.