First principles study of gallium cleaning for hydrogen-contaminated α-Al2O3(0001) surfaces

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The use of gallium for cleaning hydrogen-contaminated Al2O 3 surfaces is explored by performing first principles density functional calculations of gallium adsorption on a hydrogen-contaminated Al-terminated α-Al2O3(0001) surface. Both physisorbed and chemisorbed H-contaminated α-Al2O 3(0001) surfaces with one monolayer (ML) gallium coverage are investigated. The thermodynamics of gallium cleaning are considered for a variety of different asymptotic products, and are found to be favorable in all cases. Physisorbed H atoms have very weak interactions with the Al 2O3 surface and can be removed easily by the Ga ML. Chemisorbed H atoms form stronger interactions with the surface Al atoms. Bonding energy analysis and departure simulations indicate, however, that chemisorbed H atoms can be effectively removed by the Ga ML.

Original languageEnglish
Pages (from-to)1101-1111
Number of pages11
JournalJournal of Computational Chemistry
Issue number13
Publication statusPublished - 15 May 2013
Externally publishedYes


  • density functional theory
  • density of state analysis
  • gallium cleaning
  • surface adsorption and desorption


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