arXiv subjects

P. L. Rodríguez-Kessler

Publications and source records attributed to P. L. Rodríguez-Kessler.

4 recordsLinked to original sources

arXiv2026

Structural, Bonding, and Optical Properties of B$_{18}$Ca$_2$ Clusters: Double-Ring Forms

The structural and electronic properties of the doubly calcium-doped boron cluster B$_{18}$Ca$_2$ have been systematically investigated using density functional theory calculations. Basin-hopping searches reveal that B$_{18}$Ca$_2$ adopts a double-ring geometry as its global minimum, consisting of two fused B$_9$ rings symmetrically stabilized by calcium atoms located above and below the boron framework. Vibrational frequency calculations verify the dynamical stability of the low-lying structures, while infrared and UV-Vis spectra highlight strong Ca--B coupling and pronounced electronic delocalization within the boron scaffold. Atomic dipole-corrected Hirshfeld charge analysis indicates substantial charge transfer from Ca to the electron-deficient boron framework, with the donated electrons uniformly delocalized over the B$_{18}$ skeleton. Real-space bonding analyses based on the electron localization function (ELF), Interaction Region Indicator (IRI), and the Laplacian of the electron density reveal an extended multicenter bonding network characterized by global $σ$-delocalization and Ca-induced polarization effects rather than localized two-center Ca--B bonds. Together, these results establish B$_{18}$Ca$_2$ as a prototypical boron toroidal cluster and provide fundamental insights into the role of alkaline-earth doping in stabilizing complex boron nanostructures.

cond-mat.mtrl-sci↗

arXiv2025

Structural and Bonding Insights into B$_8$Cu$_3^-$ Clusters: A DFT Study

In this study, we employ density functional theory (DFT) to investigate the structural and electronic properties B$_8$Cu$_3^-$ clusters -- boron-based frameworks doped with three copper atoms. The results indicate that the lowest-energy structure features a vertical Cu$_3$ triangle supported on a B$_8$ wheel geometry, whereas the horizontally supported configuration is 3.0 (5.6) kcal/mol higher in energy at the PBE0 ($ω$B97X) functional. Electron localization function (ELF) and Mulliken population analyses reveal that the most stable isomer exhibits strong Cu-B interactions and significant electron delocalization, which contribute to its enhanced stability. Localized orbital locator (LOL) maps further support this finding by showing pronounced electron localization around the Cu$_3$ unit in the more stable structure. These insights highlight the possible role of Cu-centered multicenter bonding in stabilizing boron-based nanoclusters.

cond-mat.mtrl-sci↗

arXiv2024

Revisiting the Global Minimum Structure of the Pt5V Cluster

In this work, the most stable structures of Pt5V clusters are investigated using the successive growth algorithm (SCG) in conjunction with density functional theory (DFT) calculations. The resulting structures are evaluated by various functionals, including GGA (PBE), meta-GGA (TPSS) and hybrid (B3PW91, PBE0, PBEh-3c, M06-L), in conjunction with the Def2TZVP basis set. The results based on these functionals show that two different structures compete for the global minimum. The structural and electronic properties of the two most stable structures are discussed.

cond-mat.mtrl-sci↗

arXiv2024

On the structures and stabilities of B$_7$Cr$_2$ clusters: A DFT study

In this work, we employ density functional theory (DFT) to explore the structure of boron clusters doped with two chromium atoms (B$_7$Cr$_2$). The results show that the most stable structure is a bipyramidal configuration formed by a B$_7$ ring coordinated with two metallic atoms, similar to recently reported B$_7$M$_2$ analogues. The structural and electronic properties reveal remarkable differences between the global minimum and the higher energy isomers.

cond-mat.mtrl-sci↗