Research areas · Cabellos Research Group

Twelve low-energy isomers of the Au10 nanocluster in front and side view, with relative energy, symmetry and Boltzmann population; the planar C2v isomer dominates at 88.78%. — Low-energy isomers of the Au₁₀ cluster found with global optimization and DFT. Fig. 1 from Rojas-González et al., Molecules (2024). CC BY 4.0

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Cluster structure prediction

Global-minimum searches on the potential energy surfaces of atomic and molecular clusters using evolutionary algorithms coupled to density functional theory.

global optimization
genetic algorithms
GLOMOS
DFT
nanoclusters

Plot of relative population versus temperature, from 0 to 1500 K, for the isomers of the anionic Be6B11 cluster computed at PBE0/Def2TZVP/GD3; isomer 1 dominates at low temperature and isomer 8 above roughly 800 K. — Boltzmann populations of the Be₆B₁₁⁻ isomers between 0 and 1500 K. Fig. 4 from Buelna-Garcia et al., Materials (2020). CC BY 4.0

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Finite-temperature effects and statistical thermodynamics

Free-energy surfaces, Boltzmann populations and temperature-dependent IR and VCD spectra that explain cluster fluxionality and chirality.

free energy
Boltzmann populations
IR spectroscopy
VCD
fluxionality

AdNDP analysis of the planar Au10 cluster: one-center two-electron gold lone pairs and delocalized six-, seven- and ten-center sigma bonds, with occupation numbers close to 2. — Chemical bonding in planar Au₁₀: AdNDP analysis with multicenter σ bonds. Fig. 2 from Rojas-González et al., Molecules (2024). CC BY 4.0

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Chemical bonding and aromaticity

Design and analysis of species with unconventional bonding, such as planar hypercoordinate carbons, molecular stars and tubular boron motifs.

planar hypercoordinate carbon
boron clusters
aromaticity
reaction mechanisms

Potassium chloride cells: (a) primitive cell, (b) supercell and (c) supercell with one copper atom replacing a potassium atom. — Pure and Cu-doped KCl cells used to compute unfolded bands and optical response. Fig. 1 from Castillo-Quevedo et al., Materials (2020). CC BY 4.0

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Optical and electronic properties of materials

Linear and nonlinear optical response, band structure and thermoelectric properties of solids, surfaces and two-dimensional systems.

second-harmonic generation
band structure
nonlinear optics
thermoelectrics