SERS chemical enhancement of 2,4,5-trichlorophenoxyacetic acid absorbed on Au20, its Au-Ag and Au-Cu bimetallic clusters: a DFT study

Thi Thuy Huong Le; Dinh Hieu Truong; Thi Le Anh Nguyen; Pham Minh Quan; Thi Chinh Ngo; Dao Duy Quang

doi:10.15625/2525-2518/16090

Author affiliations

Authors

Thi Thuy Huong Le Institute of Natural Products Chemistry, Vietnam Academy of Science and Technology (VAST), 18 Hoang Quoc Viet St., Cau Giay Dist., Ha Noi, Viet Nam
Dinh Hieu Truong Institute of Research and Development, Duy Tan University, 03 Quang Trung St., Da Nang, Viet Nam
Thi Le Anh Nguyen Institute of Research and Development, Duy Tan University, 03 Quang Trung St., Da Nang, Viet Nam
Pham Minh Quan Institute of Natural Products Chemistry, Vietnam Academy of Science and Technology (VAST), 18 Hoang Quoc Viet St., Cau Giay Dist., Hanoi
Thi Chinh Ngo Institute of Research and Development, Duy Tan University, 03 Quang Trung St., Da Nang, Viet Nam
Dao Duy Quang Institute of Research and Development, Duy Tan University, 03 Quang Trung St., Da Nang, Viet Nam https://orcid.org/0000-0003-0896-5168

DOI:

https://doi.org/10.15625/2525-2518/16090

Keywords:

2, 4, 5-T, herbicide, Raman, SERS, cluster, DFT

Abstract

The surface-enhanced Raman scattering (SERS) phenomenon of 2,4,5-trichlorophenoxyacetic acid (2,4,5-T) adsorbed on Au₂₀ pyramidal cluster is studied by Density Functional Theory. All possible adsorption configurations between the adsorbate and the Au₂₀ clusters are evaluated and the vibrational assignments of normal Raman and SERS spectra are analyzed. The result shows that the most stable adsorption configuration of the adsorbate on Au₂₀ cluster is formed by the interaction of O13 (-COOH group) and Au atom. The SERS activities of 2,4,5-T adsorbed on 1:1 Au-Ag and Au-Cu bimetallic clusters are also investigated. For bimetallic clusters, the substitution of 1, 4 or 10 Au atoms by Ag/Cu is performed by replacing the respective number of Ag/Cu atoms in 1, 2 and 3 parallel layers of the Au₂₀ cluster. While the Raman scattering activity of the Au₁₀Ag₁₀ cluster is comparable to that of the Au₂₀ cluster, it is remarkably higher than the Au₁₀Cu₁₀cluster. This observation is explained by the molecule-to-cluster charge transfer process. The obtained results are hoped to contribute to better design of SERS-based analytical sensors for mobile and on-site applications.

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