arXiv subjects

Luis Martinez-Gomez

Publications and source records attributed to Luis Martinez-Gomez.

3 recordsLinked to original sources

arXiv2026

Hydrogen Chemisorption and Current-Induced Spin Polarization on NbP

Topological semimetals have been proposed as electrocatalytic platforms because their surface states can connect adsorbate bonding with interfacial charge and spin responses. Here we investigate hydrogen chemisorption on NbP(001) using density functional theory and Wannier-based analyses of surface spectra, chemical bonding, and current-induced spin polarization. Comparing calculations with and without spin--orbit coupling allows us to examine nodal-line-derived surface states and Weyl Fermi arcs on the same surface. Spin--orbit coupling leaves the adsorption thermodynamics essentially unchanged but reorganizes how hydrogen bonds with the Nb- and P-derived surface orbitals. The characteristic Fermi-arc branches persist after adsorption, with H-derived spectral weight appearing within the same near-Fermi-level surface manifold. Together, these results show that chemisorbed hydrogen participates in the spin-textured surface electronic response. The accompanying adsorbate-local current-induced spin polarization points toward opportunities to connect surface chemistry with electrically controlled spin phenomena in topological semimetals.

physics.chem-ph↗

arXiv2026

Topological advantage for adsorbate chemisorption on conjugated chains

Topological matter offers opportunities for control of charge and energy flow with implications for chemistry still incompletely understood. In this work, we study an ensemble of adsorbates with an empty frontier level (LUMO) coupled to the edges, domain walls (solitons), and bulk of a Su-Schrieffer-Heeger polyacetylene chain across its trivial insulator, metallic, and topological insulator phases. We find that two experimentally relevant observables, charge donation into the LUMO and the magnitude of adsorbate electronic friction, are significantly impacted by the electronic phase of the SSH chain and show clear signatures of the topological phase transition. Localized, symmetry-protected midgap states at edges and solitons strongly enhance electron donation relative to both the metallic and trivial phases, whereas by contrast, the metal's extended states, despite larger total DOS near the Fermi energy, hybridize more weakly with a molecular adsorbate near a particular site. Electronic friction is largest in the metal, strongly suppressed in gapped regions, and intermediate at topological edges where hybridization splits the midgap resonance. These trends persist with disorder highlighting their robustness and suggest engineering domain walls and topological boundaries as pathways for employing topological matter in molecular catalysis and sensing.

cond-mat.mes-hall↗

arXiv2024

Theory of vibronic adsorbate-surface Fano resonances

Inspired by recent visible pump - infrared probe spectra reported for molecular catalysts adsorbed to quantum dots, we introduce a theory of non-equilibrium vibronic Fano resonances arising from the interference of quantum dot excited-state intraband transitions and infrared vibrational excitations of a molecular adsorbate. Our theory suggests a superexchange mechanism for the observed Fano resonances where charge-transfer states mediate the effective interaction between molecular vibrations and near-resonance quantum dot intraband transitions. We present a perturbative treatment of the effective adsorbate-quantum dot vibronic interaction and employ it to construct a two-reservoir Fano model that enables us to capture key experimental trends, including the relationship between the Fano asymmetry factor, quantum dot size, and the distance between the molecular adsorbate and the quantum dot. We focus on adsorbate-quantum dot species, but our theory's implications are shown to be generic for molecules adsorbed to materials with resonant strong mid-infrared electronic transitions.

physics.chem-ph↗