Ab initio study of the adsorption, migration, clustering, and reaction of palladium on the surface of silicon carbide

作者：Schuck P C^*; Stoller R E

来源：Physical Review B, 2011, 83(12): 125303.

DOI：10.1103/PhysRevB.83.125303

This work presents first principle calculations to understand the adsorption, clustering, migration, and reaction of Pd on three different surfaces of 3C-SiC ({111}, {100} C-terminated, and {100} Si-terminated). The surfaces were chosen based upon experimental and theoretical work. Pd preferably binds to Si-terminated surfaces and has higher migration energies on these surfaces. Pd has low migration energies on non-Si-terminated surfaces facilitating the creation of Pd clusters. About 0.5 eV is gained per Pd atom added to a cluster. Reaction mechanisms are reported for Pd reacting on {100} surfaces. On the {100} C-terminated surfaces, a single Pd atom can substitute for a C with an energy barrier of 0.48 eV and two Pd atoms can substitute for two C atoms with an energy barrier of 0.04 eV. In both cases, the Pd atoms form Pd-C-C bridges between Si lattice sites. For the {100} Si-terminated surface, a single Pd atom can substitute for a Si atom with an energy barrier is 1.53 eV. No comparable low energy pathways were found on the {111} surface.

• 出版日期2011-3-17