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Adsorption of imidazole on Au(111) surface: Dispersion corrected density functional study

Izzaouihda, Safia; Mahjoubi, Khaled; Abou El Makarim, Hassna; Komiha, Najia; Benoit, David M.

Authors

Safia Izzaouihda

Khaled Mahjoubi

Hassna Abou El Makarim

Najia Komiha

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Dr David Benoit D.Benoit@hull.ac.uk
Senior Lecturer in Molecular Physics and Astrochemistry



Abstract

We use density functional theory in the generalized gradient approximation to study the adsorption of imidazole on the Au(111) surface and account for dispersion effect using Grimme's empirical dispersion correction technique. Our results show that the adsorption energy of imidazole depends on the slab size and on the adsorption site. In agreement with other studies, we find the largest adsorption energy for imidazole on a top site of Au(111). However, we also note that the adsorption energy at other sites is substantial.

Citation

Izzaouihda, S., Mahjoubi, K., Abou El Makarim, H., Komiha, N., & Benoit, D. M. (2016). Adsorption of imidazole on Au(111) surface: Dispersion corrected density functional study. Applied Surface Science, 383, 233-239. https://doi.org/10.1016/j.apsusc.2016.04.144

Journal Article Type Article
Acceptance Date Apr 21, 2016
Online Publication Date Apr 25, 2016
Publication Date Oct 15, 2016
Deposit Date May 5, 2016
Publicly Available Date Mar 29, 2024
Journal Applied surface science
Print ISSN 0169-4332
Publisher Elsevier
Peer Reviewed Peer Reviewed
Volume 383
Pages 233-239
DOI https://doi.org/10.1016/j.apsusc.2016.04.144
Keywords Imidazole; Interaction; Au(111) surface; Adsorbed sites; DFT; DFT-D3; Zeolitic imidazole framework (ZIF)
Public URL https://hull-repository.worktribe.com/output/437707
Publisher URL http://www.sciencedirect.com/science/article/pii/S0169433216309321
Additional Information This article is maintained by: Elsevier; Article Title: Adsorption of imidazole on Au(111) surface: Dispersion corrected density functional study; Journal Title: Applied Surface Science; CrossRef DOI link to publisher maintained version: http://dx.doi.org/10.1016/j.apsusc.2016.04.144; Content Type: article; Copyright: © 2016 Elsevier B.V. All rights reserved.

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