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6. DFT study of the adsorption behaviors of glycine, hystidine and phenylalanine amino acids on the novel Ag4 cluster modified BSe nanosheets: applications to bionanosensors.

Author

Altalbawy, Farag M. A., Al-Hussainy, Ali Fawzi, Ballal, Suhas, Monsi, Mekha, Walia, Chakshu, Siva Prasad, G. V., Almuttairi, Masar, Al-Shami, Karar R., Nafea, Marwa Akram, and Alsayah, Ahmed Mohsin

Abstract

In this work, we searched for the exclusive electronic and adsorption properties of Ag4 cluster modified BSe based nanomaterials for the purpose of sensing glycine, hystidine and phenylalanine amino acids. Adsorption distances, band structures, difference in electron densities and interaction energies were calculated to understand the impact of amino acids adsorptions on the chemical reactivity of Ag cluster modified BSe nanostructures. Diverse configurations were inspected for the adsorption of amino acids to survey the effective bio interface through the interaction with diverse sites existing on the organic amino acid molecules. The interaction of all amino acids via O site was found to be critical for energetically favorable adsorption modes. The PDOS analysis also revealed the large interactions of the amino acids with the Ag cluster modified BSe nanosheets. Our theoretical DFT results suggested that Ag4 cluster modified BSe nanostructures held great potential for practical applications in biomolecular sensing of amino acids. [ABSTRACT FROM AUTHOR]

Published
2025
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