Theoretical studies of adatom diffusion on metal surfaces

Shiang, Keh-Dong

doi:10.1016/0375-9601(93)90297-d

Cited by 25 publications

(11 citation statements)

References 43 publications

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“…For Pt single adatom, the calculated D 0 and E m are 5:41 Â 10 À3 cm 2 /s and 0:19 eV, which are closer to the existing experimental values of 2:0ðÂ1:4 AE1 Þ Â 10 À3 cm 2 /s and 0:26 AE 0:03 eV, compared to other theoretical calculations (1:0 Â 10 À4 cm 2 /s and 0.007 eV for EAM [27], 6:3 Â 10 À4 cm 2 /s and 0.19 eV for Lennard-Jones potential [27]). For the diffusion of Cu adatom on (1 1 1) surface, the calculated E m is 0.06 eV, which is in agreement with other theoretical calculations (0.04-0.087 eV) [12,[28][29][30]. The calculated D 0 is 3:01 Â 10 À4 cm 2 /s, which is consistent with other semi-empirical computations.…”

Section: Resultssupporting

confidence: 88%

“…The calculated D 0 is 3:01 Â 10 À4 cm 2 /s, which is consistent with other semi-empirical computations. For example, the prefactor determined from the hopping frequency has been found to be 5:2 Â 10 À4 cm 2 /s when a Morse potential was used and 6:4 Â 10 À4 cm 2 /s with a Finnis-Sinclair potential [30]. With the EAM models, the obtained prefactor was 3:0 Â 10 À4 cm 2 /s and 4:6 Â 10 À4 cm/s [31], respectively.…”

Section: Resultsmentioning

confidence: 98%

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Comparative study of compact hexagonal cluster self-diffusion on Cu(111) and Pt(111)

Yang

2008

Applied Surface Science

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Section: Resultssupporting

confidence: 88%

Section: Resultsmentioning

confidence: 98%

Comparative study of compact hexagonal cluster self-diffusion on Cu(111) and Pt(111)

Yang

2008

Applied Surface Science

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“…From this table, it turns out that, our findings are in reasonable agreement with the available data for the three systems. By analyzing our results, we remark that for Cu/Cu(111) system, the activation energy is close to 0.03 eV for both displacements of the adatom (From fcc to hcp site and inversely), which is in good agreement with that found in Marinica et al ., Karim et al ., Kallinteris et al ., Shiang, Minkowski and zaluska‐Kotur . Additionally, this value is extremely small compared with the other homogeneous systems.…”

Section: Resultssupporting

confidence: 90%

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

Kotri

koraychy

Mazroui

et al. 2017

Surface & Interface Analysis

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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.

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“…This method describes the FCC metals well. Because of computational efficiency and fairly long-range properties, it has been used in many studies and successfully applied to a range of problems [29][30][31][32][33][34][35]. Recently, this potential has been applied to study thermal and mechanical properties of some FCC transition metals [36], Pt-Rh alloys [37] and Pd-Ag alloys [38].…”

Section: Introductionmentioning

confidence: 99%