Prediction of electronic excited states of adsorbates on metal surfaces from first principles

Thorsten Klüner, Niranjan Govind, Yan Alexander Wang, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

108 Scopus citations

Abstract

A new density-based embedded cluster approach that efficiently bridges the gap between periodic DFT and quantum chemical cluster calculations is presented. For the benchmark system CO/Pd(111), not only the adsorption energy of the CO molecule is reproduced but the energy of a localized electronic transition corresponding to a 1(5σ/1π→2π*) excitation within the adsorbed molecule is also determined.

Original languageEnglish (US)
Pages (from-to)5954-5957
Number of pages4
JournalPhysical review letters
Volume86
Issue number26 I
DOIs
StatePublished - Jun 25 2001
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

Fingerprint Dive into the research topics of 'Prediction of electronic excited states of adsorbates on metal surfaces from first principles'. Together they form a unique fingerprint.

Cite this