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.

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: May 5, 2016
• 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.
• Contract Date: May 5, 2016