Adsorption of Water Molecules on the CdTe(001) Surface

Yanfa Yan, M. M. Al-Jassim

Research output: Contribution to journalArticlepeer-review

5 Scopus Citations


The adsorption of water molecules on the CdTe(0 0 1) surface is studied by density-functional total-energy calculations within the generalized gradient approximation. We find that water is adsorbed molecularly on Cd atoms, and dissociative adsorption is energetically unfavorable. We also find that the formation of Cd and Te vacancies on the surface and electron and hole doping do not alter significantly the adsorption behavior of water molecules on the CdTe(0 0 1) surface.

Original languageAmerican English
Pages (from-to)34-40
Number of pages7
JournalSurface Science
Issue number1-2
StatePublished - 1 Nov 2003

NREL Publication Number

  • NREL/JA-520-34315


  • Density functional calculations
  • Physical adsorption
  • Water


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