First-principles study of initial stage of Ni thin-film growth on a TiO2 (110) surface

P. L. Cao*, D. E. Ellis, V. P. Dravid

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

22 Scopus citations

Abstract

The bonding structure and binding character for the initial stage of thin-film growth of Ni on a rutile (110) surface were studied using first-principles density functional theory. Our results show that, in the first monolayer, Ni atoms are preferentially adsorbed on top of bridging oxygen atoms and upon secondary surface oxygen. The bond strength between Ni adatom and substrate is much stronger than that between Ni adatoms. About 0.3 electrons are transferred from Ni atoms to substrate in low coverage; the adsorption of additional Ni atoms on neighboring sites decreases this transfer. In addition to the ionic bonding component, some covalent character is found in the Ni adatom-substrate bond.

Original languageEnglish (US)
Pages (from-to)3684-3689
Number of pages6
JournalJournal of Materials Research
Volume14
Issue number9
DOIs
StatePublished - Sep 1999

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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