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

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

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
Volume34
Issue number13
DOIs
Publication statusPublished - 15 May 2013
Externally publishedYes

Keywords

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

Fingerprint Dive into the research topics of 'First principles study of gallium cleaning for hydrogen-contaminated α-Al<sub>2</sub>O<sub>3</sub>(0001) surfaces'. Together they form a unique fingerprint.

  • Cite this