Static investigation of adsorption and hetero‐diffusion of copper, silver, and gold adatoms on the (111) surface

Abstract

In this work, we have used the static molecular simulations combined with an interatomic potential derived from the embeddedatom method to study the adsorption and hetero-diffusion on the (111) surface of Cu, Ag, and Au adatoms by using LAMMPS code. The investigation is performed for six heterogeneous systems such as Ag/Au(111), Ag/Cu(111), Au/Ag(111), Au/Cu(111), Cu/Ag(111), and Cu/Au(111). First, we have investigated the relaxation trends and the bond lengths of the atoms in the systems. The calculation results show that, the top layer spacing between the first and second layers of the Au(111), Ag(111), and Cu (111) substrates is contracted. This contraction is found to be more important in the Au(111) substrate. On the other hand, the strong reduction of the binding length is found in Au/Cu(111) for the different adsorption sites. In addition, the binding, adsorption, and static activation energies for all studied systems were examined. The results indicated that the binding and adsorption energies reached their maximum values in the Au/Cu(111) and Au/Ag(111) systems, respectively. Moreover, the static activation barriers for hopping diffusion on the (111) surfaces are found to be low compared with those found in the (100) and (110) surfaces. Therefore, our calculations showed that the difference in energy between the hcp and fcc sites on the (111) surfaces is very small.

A study of surface diffusion of ternary (Cu‐Ag‐Zr) adatoms clusters for applications in thin film formation

“…These results reveal the difference in the binding and adsorption energy for various sites and surfaces. Results also indicate low barrier energy for hopping at (111) surface compared with (110) and (100) surfaces and a small difference in energy of hcp and fcc sites at (111) surface are also predicted . Anharmonic features near the Cu island at the Ag(111) surface have been studied.…”

Adatoms in the Surface-Confined Ullmann Coupling of Phenyl Groups

“…Metal surfaces, however, are not free of defects. These defects range from three-dimensional defects such as pores and cracks to planar defects such as twin boundaries and stacking faults, line defects such as dislocations, and to point defects such as adatoms and vacancies …”

“…Metal surfaces, however, are not free of defects. These defects range from three-dimensional defects such as pores 40 and cracks 41 to planar defects such as twin boundaries 42 and stacking faults, 43 line defects such as dislocations, 44 and to point defects such as adatoms 45 and vacancies. 46 Although the equilibrium concentration of adatoms on metal surfaces is expected to be small 47,48 on the order of 10 −9 on Cu and Ag around room temperature 48 due to the high energy of their formation, 49 such pre-existing adatoms have been known to form on copper, silver, and gold surfaces 50,51 near terrace edges and kinks.…”

Examining Silver Deposition Pathways onto Gold Nanorods with Liquid-Phase Transmission Electron Microscopy

“… , Native surface Ag potentially promoted deposition of Ag at the AuNR sides. Kotri et al calculated the energy of Ag atom adsorption onto Au{111} to exceed the energy of Ag atom adsorption onto Ag{111} by 0.21 eV, intuitively indicating that a Ag atom will deposit more readily on Ag than on Au . Complexation with CTAB, which most densely populates the {110} and {100} facets of the AuNR, stabilizes native Ag at the surface of AuNRs .…”