Embedded configuration interaction description of CO on Cu(111): Resolution of the site preference conundrum

Sahar Sharifzadeh, Patrick Huang, Emily Carter

Research output: Contribution to journalArticle

31 Scopus citations

Abstract

We apply an embedded configuration interaction (ECI) theory to study the adsorption of CO on Cu(111), a well-known case where standard approximations to exchange-correlation within density functional theory (DFT) fail qualitatively to predict the correct site preference and quantitatively overbind CO to both hollow and on-top sites. In ECI theory, the chemisorption region is represented by a cluster consisting of CO and a few (4-10) nearby Cu atoms, with the effect of the periodic metallic background accounted for by an effective one-electron embedding potential derived from periodic DFT. The embedded cluster is then treated using accurate ab initio multireference configuration interaction methods for electron correlation. The ECI theory yields a CO adsorption site preference and binding energy in excellent agreement with experiment, without resorting to ad hoc corrections.

Original languageEnglish (US)
Pages (from-to)4649-4657
Number of pages9
JournalJournal of Physical Chemistry C
Volume112
Issue number12
DOIs
StatePublished - Mar 27 2008

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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