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  Electronic Friction-Based Vibrational Lifetimes of Molecular Adsorbates: Beyond the Independent-Atom Approximation

Rittmeyer, S. P., Meyer, J., Juaristi, J. I., & Reuter, K. (2015). Electronic Friction-Based Vibrational Lifetimes of Molecular Adsorbates: Beyond the Independent-Atom Approximation. Physical Review Letters, 115(4): 046102. doi:/10.1103/PhysRevLett.115.046102.

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Item Permalink: https://hdl.handle.net/21.11116/0000-000A-BC43-7 Version Permalink: https://hdl.handle.net/21.11116/0000-000A-BC44-6
Genre: Journal Article

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PhysRevLett.115.046102.pdf (Publisher version), 225KB
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 Creators:
Rittmeyer, Simon P.1, Author
Meyer, Jörg2, Author
Juaristi, J. Iñaki3, 4, 5, Author
Reuter, Karsten1, Author           
Affiliations:
1Chair for Theoretical Chemistry, Catalysis Research Center, Technische Universität München, ou_persistent22              
2Leiden Institute of Chemistry, Gorlaeus Laboratories, Leiden University, P.O. Box 9502, 2300 RA Leiden, Netherlands, ou_persistent22              
3Departamento de Física de Materiales, Facultad de Químicas, UPV/EHU, Apartado 1072, 20080 San Sebastián, Spain, ou_persistent22              
4Centro de Física de Materiales CFM/MPC (CSIC-UPV/EHU), Paseo Manuel de Lardizabal 5, 20018 San Sebastián, Spain, ou_persistent22              
5Donostia International Physics Center (DIPC), Paseo Manuel de Lardizabal 5, 20018 San Sebastián, Spain, ou_persistent22              

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 Abstract: We assess the accuracy of vibrational damping rates of diatomic adsorbates on metal surfaces as calculated within the local-density friction approximation (LDFA). An atoms-in-molecules (AIM) type charge partitioning scheme accounts for intramolecular contributions and overcomes the systematic underestimation of the nonadiabatic losses obtained within the prevalent independent-atom approximation. The quantitative agreement obtained with theoretical and experimental benchmark data suggests the LDFA-AIM scheme as an efficient and reliable approach to account for electronic dissipation in ab initio molecular dynamics simulations of surface chemical reactions.

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Language(s): eng - English
 Dates: 2014-12-082015-07-24
 Publication Status: Issued
 Pages: 5
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: /10.1103/PhysRevLett.115.046102
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Title: Physical Review Letters
  Abbreviation : Phys. Rev. Lett.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Physical Society
Pages: 5 Volume / Issue: 115 (4) Sequence Number: 046102 Start / End Page: - Identifier: ISSN: 0031-9007
CoNE: https://pure.mpg.de/cone/journals/resource/954925433406_1