In this study, we used the ion exchange properties of zeolite 4A to stabilize copper ionic species. These species showed absorption bands in the ultraviolet region between 210 and 320 nm. Complementarily, DFT (Density-Functional Theory) at different levels of approximation was employed in combination with the LANL2DZ (Los Alamos National Laboratory 2 double zeta) and SDD (Stuttgart/Dresden) basis sets to find hints of optical absorption behavior associated with electronic transitions. The copper clusters in ZA were evaluated as SERS (Surface-Enhanced Raman Spectroscopy) substrate using pyridine (Py) and methylene blue (MB) molecules. Additionally, molecular descriptors as electron transfer factor, electronegativity and global hardness were considered to study the charge transfer between the molecular systems and the ionic copper species. The DFT calculations suggest that the Cu3+ cluster manifests optically. The molecular descriptors allowed to identify the effect of charge transfer from the analyte to the cluster, specifically toward the LUMO or higher energy orbitals, and the systems obtained showed capacity as SERS substrates, evaluated on Py and MB.
|Journal||Applied Physics A: Materials Science and Processing|
|State||Published - Aug 2022|
Bibliographical noteFunding Information:
The research was supported by A) The DGIP at the Universidad Autónoma de Sinaloa (UAS) through the PROFAPI2015/100 Project, B) The Consejo Nacional de Ciencia y Tecnología (CONACYT) for their support of scholarships No. 444248, C) The Centro de Investigación en Materiales Avanzados, S.C. (CIMAV), for its support in the infrastructure and equipment, and D) UNISON/ACARUS, for its support in computational resources. E) The author M. Cortez-Valadez is grateful for the support of the INVESTIGADORES POR MEXICO-CONACYT program and project A1-S-46242 funded by CONACYT for the development of this work.
The authors acknowledge the support of the DGIP of the Universidad Autónoma de Sinaloa (UAS), for the financial support through the PROFAPI2015/100 Project, to the CONACYT for their support of scholarships No. 444248, to the Centro de Investigación en Materiales Avanzados-Chihuahua for its support in the infrastructure and equipment, and to UNISON/ACARUS, for its support in the computational resources for this investigation. The author M. Cortez-Valadez is grateful for the support of the INVESTIGADORES POR MEXICO-CONACYT program and project A1-S-46242 funded by CONACYT for the development of this work.
© 2022, The Author(s), under exclusive licence to Springer-Verlag GmbH, DE part of Springer Nature.
- Chemical enhancement mechanism
- Copper ions
- Theoretical and experimental analysis
- Zeolite 4A