MP2 study on adsorption of hydrated Na+ and Au+ cations on the Au(111) surface

Antti J. Karttunen, Tapani A. Pakkanen*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

Abstract

The interactions of Na+ and Au+ cations with an Au(111) surface in the presence and absence of water molecules were investigated using Au-18 and Au-22 cluster models and the MP2 method with a triple-zeta valence basis set. The interactions between Na+ ions and the Au(111) surface were found to be primarily electrostatic, contrary to the much stronger Au+-Au(111) interactions that were dominated by orbital contributions. The largest CP-corrected MP2 adsorption energies were -156.9 kJ/mol for Na+ and -478.7 kJ/mol for Au+. When hydrated, Na+ prefers to be completely surrounded by water molecules rather than adsorbed to the surface, whereas Au+ remains adsorbed to the surface as water molecules bond with each other and with the Au surface. CP correction did not change the relative adsorption energy trends of Na+ or Au+ ions, but it had an effect on the interaction energy trends of the hydrated cations because of the weak water-surface and water-water interactions.

Original languageEnglish
Pages (from-to)25926-25930
Number of pages5
JournalJournal of Physical Chemistry B
Volume110
Issue number51
DOIs
Publication statusPublished - 28 Dec 2006
MoE publication typeA1 Journal article-refereed

Keywords

  • AB-INITIO
  • ELECTRONIC-STRUCTURE
  • BASIS-SETS
  • CLUSTERS
  • IONS
  • ENTHALPIES
  • COMPLEXES
  • CHEMISTRY
  • RI-MP2
  • SYSTEM

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