Pereira, Paula Fabiana dos SantosDe Foggi, Camila CristinaGouveia, Amanda FernandesPinatti, Ivo MateusCabral, Luís AntônioGuillamon, EvaSorribes, IvánSan-Miguel, Miguel A.Vergani, Carlos Eduardo [UNESP]Simões, Alexandre Zirpoli [UNESP]da Silva, Edison Z.Cavalcante, Laécio SantosLlusar, RosaLongo, ElsonAndrés, Juan2023-07-292023-07-292022-09-01International Journal of Molecular Sciences, v. 23, n. 18, 2022.1422-00671661-6596http://hdl.handle.net/11449/247680In this work, α-Ag2−2xCuxWO4 (0 ≤ x ≤ 0.16) solid solutions with enhanced antibacterial (against methicillin-resistant Staphylococcus aureus) and antifungal (against Candida albicans) activities are reported. A plethora of techniques (X-ray diffraction with Rietveld refinements, inductively coupled plasma atomic emission spectrometry, micro-Raman spectroscopy, attenuated total reflectance–Fourier transform infrared spectroscopy, field emission scanning electron microscopy, ultraviolet–visible spectroscopy, photoluminescence emissions, and X-ray photoelectron spectroscopy) were employed to characterize the as-synthetized samples and determine the local coordination geometry of Cu2+ cations at the orthorhombic lattice. To find a correlation between morphology and biocide activity, the experimental results were sustained by first-principles calculations at the density functional theory level to decipher the cluster coordinations and electronic properties of the exposed surfaces. Based on the analysis of the under-coordinated Ag and Cu clusters at the (010) and (101) exposed surfaces, we propose a mechanism to explain the biocide activity of these solid solutions.engbiocide activityDFT studymorphologyα-Ag2−2xCuxWO4 solid solutionsArtigo10.3390/ijms2318105892-s2.0-85138880946