Abstract

The molecular dynamics (MD) technique based on semi-empirical potentials, is used to carry out the diffusion of Cu- and Ag-trimer on Cu- and Ag(111) surface at 300, 500 and 700 K temperatures. The constant energy MD simulation elaborates the anharmonic effects at the surface such as fissures, dislocations and vacancy creation, in the presence of island. The fissures and dislocations formed are in the range of 1.5–4 Å and 1–7 Å, respectively, from the island's position. The Cu and Ag islands both diffuse easily on Cu(111) surface, manipulate that the trend of diffusion is faster on Cu surface as compared to Ag surface. The process of breaking and opening of the island has also been observed. Moreover, a surface atom popped-up at 700 K by creating a vacancy near the Cu island on Ag surface. The rate of diffusion increases with the increase in temperature, both for homo- and hetero-cases. • The micro-canonical constant energy run results the vacancy creation at 700 K in the presence of Cu trimer. • The presence of the Cu 3 island creates some anharmonic effects like dislocations and fissures at the Ag(111) surface. • The trend of diffusion is faster on Cu surface as compared to Ag surface for Cu and Ag trimer. • The rate of diffusion increases with the increase in temperature.

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