RESEARCH ARTICLE
DFT Study of Structural, Chemical, and Optical Properties in Cun and PdCun−1 Clusters (n = 3–20)
José Aminadat Morato-Márquez,
José Gilberto Torres-Torres,
Filiberto Ortíz-Chi,
Corresponding Author
José Aminadat Morato-Márquez
Departamento de ciencias de la tierra, Tecnológico Nacional de México—Instituto Tecnológico de Villahermosa, Villahermosa, Tabasco, México
División Académica de Ciencias Básicas, Universidad Juárez Autónoma de Tabasco, Cunduacán, Tabasco, México
Correspondence:
José Aminadat Morato-Márquez ([email protected])
Filiberto Ortíz-Chi ([email protected])
Search for more papers by this authorJosé Gilberto Torres-Torres
División Académica de Ciencias Básicas, Universidad Juárez Autónoma de Tabasco, Cunduacán, Tabasco, México
Search for more papers by this authorCorresponding Author
Filiberto Ortíz-Chi
Secihti-Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, Mérida, Yucatán, México
Correspondence:
José Aminadat Morato-Márquez ([email protected])
Filiberto Ortíz-Chi ([email protected])
Search for more papers by this authorJosé Aminadat Morato-Márquez,
José Gilberto Torres-Torres,
Filiberto Ortíz-Chi,
Corresponding Author
José Aminadat Morato-Márquez
Departamento de ciencias de la tierra, Tecnológico Nacional de México—Instituto Tecnológico de Villahermosa, Villahermosa, Tabasco, México
División Académica de Ciencias Básicas, Universidad Juárez Autónoma de Tabasco, Cunduacán, Tabasco, México
Correspondence:
José Aminadat Morato-Márquez ([email protected])
Filiberto Ortíz-Chi ([email protected])
Search for more papers by this authorJosé Gilberto Torres-Torres
División Académica de Ciencias Básicas, Universidad Juárez Autónoma de Tabasco, Cunduacán, Tabasco, México
Search for more papers by this authorCorresponding Author
Filiberto Ortíz-Chi
Secihti-Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida, Mérida, Yucatán, México
Correspondence:
José Aminadat Morato-Márquez ([email protected])
Filiberto Ortíz-Chi ([email protected])
Search for more papers by this authorFirst published: 18 July 2025
ABSTRACT
Bimetallic nanoclusters exhibit catalytic activity and electronic properties susceptible to single-atom changes. Previous theoretical studies on Pd-doped copper clusters have focused on narrow size ranges or magic numbers of atoms (e.g., 13, 38, 43, and 55), limiting comprehensive understanding and experimental comparison. We employ a growth-pattern algorithm to explore the potential energy surface of the Cun and PdCun−1 clusters (n = 3–20), identifying new putative global minima for PdCu7 and PdCu9–11. For both systems, we analyze their structural, electronic, chemical, and optical properties as a function of size. Structural analysis shows that progressive Cu addition stabilizes Pd in apical positions, reducing electron acceptance barriers and enhancing nucleophilicity compared to its pure copper counterpart. Concurrently, Cu addition induces a blueshift in UV–Vis absorption spectra, indicating increased electronic transition energies. These findings suggest promising applications for these bimetallic clusters in catalysis and electronic sensing.
Open Research
Data Availability Statement
All data required to reproduce the calculations presented in this work are provided in the Supporting Information. This includes the Cartesian coordinates of all global minima structures, and in some cases, the corresponding low-lying isomers for the Cun and PdCun−1 cluster systems with n = 3 to 20. All structures were optimized at the B3PW91/Def2-TZVP level of theory.
Supporting Information
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Data S1. |
Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.
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