The interactions of $3d$ transition metal atoms with graphite and ${\mathrm{C}}_{60}$ molecule is investigated using tight-binding molecular-dynamics and ab initio methods. The results for vanadium and nickel confirm recent experimental deduction of the contrasting bonding behaviors between the early and the late $3d$-transition metals in their interaction with graphite and ${\mathrm{C}}_{60}.$ Furthermore, our results reveal the role of substrate relaxation and curvature in producing a striking dissimilarity in the bonding behaviors among transition metal atoms on graphite and ${\mathrm{C}}_{60}.$

• Received 26 January 2000

DOI:https://doi.org/10.1103/PhysRevB.62.9867