Structural and optical properties of the Agn-tyrosine complexes (n = 3-12): a density functional theory study

We study the optical properties of Agn (n = 3-12) neutral clusters and their coordination with a tyrosine (Tyr) molecule. A global search strategy coupled with density functional theory (DFT) computations explored the potential energy surface. Adsorption energy calculations predicted that Tyr coordi...

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Bibliographic Details
Published in:Royal Society open science 2023-12, Vol.10 (12), p.230908-230908
Main Authors: Balan, José Luis, Morato-Márquez, José Aminadat, Torres-Torres, José Gilberto, Cabellos, José Luis, Ortiz-Chi, Filiberto
Format: Article
Language:English
Subjects:
Chemistry
DFT calculations
optical properties
silver capped clusters
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Summary:We study the optical properties of Agn (n = 3-12) neutral clusters and their coordination with a tyrosine (Tyr) molecule. A global search strategy coupled with density functional theory (DFT) computations explored the potential energy surface. Adsorption energy calculations predicted that Tyr coordination stabilizes the metal clusters, favouring the Agn-Tyr complexes with an even number of silver atoms. For the Agn low-lying isomers, the general shape and the major transitions of the calculated time dependent-DFT (TD-DFT) absorption spectra align with those of previous reports measured in an argon environment. We use the analysis of non-covalent interactions to identify the specific interactions between each silver cluster and functional groups of Tyr. The TD-DFT absorption spectra for the Agn-Tyr complexes showed that Tyr significantly modifies the optical properties of the coordinated silver clusters and affects the smaller systems to a greater extent. The optical absorption results of the bare Agn clusters and the Agn-Tyr complexes are compared and discussed in detail.
ISSN:2054-5703
2054-5703
DOI:10.1098/rsos.230908