Ultra-small Ag clusters in zeolite A4: Antibacterial and thermochromic applications

• Published in: Physica. E, Low-dimensional systems & nanostructures Vol. 97; pp. 111 - 119
• Main Authors: Horta-Fraijo, P., Cortez-Valadez, M., Flores-Lopez, N.S., Britto Hurtado, R., Vargas-Ortiz, R.A., Perez-Rodriguez, A., Flores-Acosta, M.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.03.2018
• Subjects: Ag clusters bactericide properties; Ag clusters thermochromic properties; Ag-layer structures; Raman bands in Ag clusters; Ultra-small Ag clusters; Ag-layer structures; Ultra-small Ag clusters; Ag clusters thermochromic properties; Ag clusters bactericide properties; Raman bands in Ag clusters
• ISSN: 1386-9477; 1873-1759
• DOI: 10.1016/j.physe.2017.10.003

The physical and chemical properties of metal clusters depend on their atomic structure, therefore, it is important to determine the lowest-energy structures of the clusters in order to understand and utilize their properties. In this work, we use the Density Functional Theory (DFT) at the generalized gradient approximation level Becke's three-parameter and the gradient corrected functional of Lee, Yang and Puar (B3LYP) in combination with the basis set LANL2DZ (the effective core potentials and associated double-zeta valence) to determine some of the structural, electronic and vibrational properties of the planar silver clusters (Agn clusters n = 2–24). Additionally, the study reports the experimental synthesis of small silver clusters in synthetic zeolite A4. The synthesis was possible using the ion exchange method with some precursors like silver nitrate (AgNO3) and synthetic zeolite A4. The silver clusters in zeolite powder underwent thermal treatment at 450 °C to release the remaining water or humidity on it. The morphology of the particles was determined by Transmission Electron microscopy. The nanomaterials obtained show thermochromic properties. The structural parameters were correlated theoretically and experimentally. •Ag ultra-small clusters synthesis in zeolite A4.•Structural and vibrational properties in Ag ultra-small clusters.•Thermochromic and bactericide properties in Ag ultra-small clusters.