Benzene and pyridine on silicon (001): a trial ground for long-range corrections in density functional theory

From National Research Council Canada

Download
  1. (PDF, 1 MB)
DOIResolve DOI: https://doi.org/10.1021/acs.jpcc.7b03618
AuthorSearch for: ; Search for: ; Search for: ; Search for: 1; Search for: ; Search for: ; Search for:
Name affiliation
  1. National Research Council of Canada. Measurement Science and Standards
FormatText, Article
Journal titleThe Journal of Physical Chemistry C
ISSN1932-7447
1932-7455
Volume121
Issue19
Pages10484–10500
Abstract
The adsorption chemistry of benzene and pyridine on the silicon (001) surface is characterized by two prominent adsorbate configurations: a precursor structure bonded to a single Si–Si dimer and a “tight-bridge” configuration that connects two adjacent dimers. We examine here the performance of 20 density functionals in predicting the relative stability of these two configurations. Discrepancies between the predicted and experimentally observed preferred structures highlight the importance of long-range exact-exchange terms in these adsorbate systems. These terms, however, tend to be detrimental to the prediction of adsorption and activation energies. We discuss this conundrum in terms of systematic exchange-correlation errors that scale with the number of molecule–surface bonds.
Publication date
PublisherAmerican Chemical Society
LanguageEnglish
Peer reviewedYes
NPARC number23002351
Export citationExport as RIS
Report a correctionReport a correction
Record identifier54875e06-3bdc-4c54-a1fb-9e6676f464a5
Record created2017-10-23
Record modified2020-05-30
Report a problem on this page
Date modified: