Ab-initio study of the effects of charging on the adsorption and diffusion of Au2 on MgO(100)

Jong Hwan Park, Jeong Woo Yang, Min Gyo Byun, Nong Moon Hwang, Jinwoo Park, Byung Deok Yu

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4 Scopus citations


By using ab-initio calculations, the adsorption and diffusion properties of charged Au dimers (Au2+ and Au2) on MgO(100) were investigated and compared with those of the charge-neutral dimer (Au20). The most favored adsorption structure of Au2+ on MgO(100) is the upright dimer on a surface O atom in agreement with that of Au20. The surface diffusion of Au2+ on MgO(100) occurs by the leapfrog process with a barrier height of 0.38 eV lower than that of Au20 (0.66 eV). The most stable adsorption structure of Au2 on MgO(100) is the flat-lying dimer on two surface Mg atoms. The surface diffusion of Au2 on MgO(100) can proceed by the hopping and walking processes with a barrier height in the range of 0.05–0.11 eV, which is much lower than the diffusion barriers of Au2+ and Au20. Furthermore, detailed information on the electronic properties of Au20, Au2+, and Au2 are also presented.

Original languageEnglish
Pages (from-to)39-45
Number of pages7
JournalCurrent Applied Physics
StatePublished - Apr 2021


  • Ab-initio calculations
  • Adsorption
  • Au dimer
  • Charging
  • Diffusion
  • MgO(100)


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