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Journal articles
1,2,3-Benzotriazole derivatives adsorption on Cu(1 1 1) surface: A DFT study
Abstract : In the context of copper corrosion passivation, the adsorption of benzotriazole (BTAH) and its derivatives: 5-Methyl, 5-Amine, 1-Amine, 1-Methyl on a Cu(111) surface was investigated using periodic density functional (DFT) calculations. The results were contrasted with experimental ASTM protocols. Adsorption of BTAH and radical (BTA●) forms, as well as solvent effect were evaluated. The Cu-N interaction provides stable complexes with adsorption over top sites. Radical forms yielded more stable complex. Their adsorption energies correlate with the substituent position and electronic features. And finally, a strong interaction was obtained when the charge transfer goes from surface to adsorbate.
Cited literature [28 references]
https://hal.sorbonne-universite.fr/hal-01626243
Contributor : Gestionnaire Hal-Upmc <>
Submitted on : Monday, October 30, 2017 - 3:11:31 PM
Last modification on : Wednesday, September 23, 2020 - 4:34:36 AM
Long-term archiving on: : Wednesday, January 31, 2018 - 12:46:31 PM
Contributor : Gestionnaire Hal-Upmc <>
Submitted on : Monday, October 30, 2017 - 3:11:31 PM
Last modification on : Wednesday, September 23, 2020 - 4:34:36 AM
Long-term archiving on: : Wednesday, January 31, 2018 - 12:46:31 PM
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BTAH-Cu-CPL-2017.pdf
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