First-principle investigation of structures and energy properties of (Pt3Cu)n, n = 10–11 nanoclusters

• Published in: Theoretical chemistry accounts Vol. 142; no. 2
• Main Authors: Galindo-Uribe, Carlos D., Calaminici, Patrizia, Solorza-Feria, Omar
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 2023; Springer Nature B.V
• Subjects: Atomic/Molecular Structure and Spectra; Chemistry; Chemistry and Materials Science; Clusters; Computation; Correspondence; Density functional theory; Electron affinity; Electron spin; Energy of dissociation; First principles; Free energy; Frequency analysis; Heat of formation; Inorganic Chemistry; Intermetallic compounds; Ionization potentials; Magnetic moments; Molecular dynamics; Nanoclusters; Nanoparticles; Organic Chemistry; Physical Chemistry; Potential energy; Theoretical and Computational Chemistry; Geometry; Metallic clusters; Growth pattern; ADFT
• ISSN: 1432-881X; 1432-2234
• DOI: 10.1007/s00214-023-02963-4

A first-principle study of ( Pt 3 Cu ) n n  = 10–11 nanoclusters was performed using the linear combination of Gaussian-type orbitals within the auxiliary density functional theory (ADFT) framework. Neutral, anionic and cationic clusters species were studied. To carry on a detailed exploration of the potential energy surface of these systems, Born-Oppenheimer molecular dynamics (BOMD) simulations have been performed. Several dozens of structures were taken along the generated BOMD trajectories as initial geometries for geometry optimizations. Successive geometry optimizations of these systems, in different electron spin multiplicities and without any type of restriction, were computed. The obtained optimized structures have been characterized by frequency analysis calculations. Computed minima structures, harmonic frequencies, average bond lengths, magnetic moments, spin density plots, dissociation energy, ionization potential and electron affinity are reported. The formation of octahedra moieties has been observed in the most stable structures. The findings of the growing pattern of these clusters can serve as guide to search a synthetic route that can yield nanoparticles with desired geometries and high stability.