Abstract
Density functional calculations were performed to investigate the role of Au in graphene growth on the Ni(111) step. It was shown that armchair (AC) and zigzag (ZZ) graphene edge growths have nucleation selectivity, depending on the curvature of the stepped surface. The AC and ZZ pristine graphene edges are energetically more favorable than the Ni-terminated one, and the stabilities of Au-passivated graphene edges strongly depend on the Au concentration. Au modification on the Ni terrace lowers the energy barrier of C incorporation onto the AC/ZZ graphene edge process, in agreement with the experimental observation that graphene can be produced at the low temperature of ∼723 K with Au alloying. The growth rate of the AC graphene edge is always faster than the ZZ, leading to the ZZ edge’s dominating the circumference of the growing graphene islands. With a decrease in the temperature, the increase in the AC graphene edge growth ratio greatly exceeds that of ZZ, driving the edges to incorporate a zigzag geo...
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