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Effect of Temperature on Diffusion Parameters for 2-Dimensional Copper 5-Atom Island

Abstract

The effect of temperature during the diffusion of Cu pentamer on Ag(111) surface has been studied by using molecular dynamics (MD) technique at 300, 500 and 700 K. The diffusion coefficient, effective energy barrier and diffusion prefactor for Cu pentamer on Ag(111) have been calculated. The effective energy barrier of 205.25 ± 10 meV and diffusion prefactor of 5.549 × 1012 Å2/s have been deduced from the Arrhenius plot. The semi-empirical potentials based on MD simulation shows that the diffusivity obeys the Arrhenius Law and is independent of temperature from 300 to 700 K. The pop-up of single-atom among Cu pentamer has also been observed at 700 K. The value of effective energy barrier is in close agreement with that found from early Monte Carlo simulation.

Zulfiqar Ali Shah, Sardar Sikandar Hayat, Yasir Arafat, Munawar Saeed, Mahtab Ullah and N. A. Niaz

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