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

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

doi:10.1103/PhysRevLett.86.5954

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 journal › Article › peer-review

119 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 language	English (US)
Pages (from-to)	5954-5957
Number of pages	4
Journal	Physical review letters
Volume	86
Issue number	26 I
DOIs	https://doi.org/10.1103/PhysRevLett.86.5954
State	Published - Jun 25 2001
Externally published	Yes

All Science Journal Classification (ASJC) codes

Physics and Astronomy(all)

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10.1103/PhysRevLett.86.5954

Cite this

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title = "Prediction of electronic excited states of adsorbates on metal surfaces from first principles",

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.",

author = "Thorsten Kl{\"u}ner and Niranjan Govind and Wang, {Yan Alexander} and Carter, {Emily A.}",

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T1 - Prediction of electronic excited states of adsorbates on metal surfaces from first principles

AU - Klüner, Thorsten

AU - Govind, Niranjan

AU - Wang, Yan Alexander

AU - Carter, Emily A.

PY - 2001/6/25

Y1 - 2001/6/25

N2 - 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.

AB - 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.

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DO - 10.1103/PhysRevLett.86.5954

M3 - Article

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JO - Physical review letters

JF - Physical review letters

IS - 26 I

ER -

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

Abstract

All Science Journal Classification (ASJC) codes

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