Topological Advantage for Adsorbate Chemisorption on Conjugated Chains
Luis Martinez-Gomez, Raphael F. Ribeiro
TL;DR
This paper explores how topological properties of a polyacetylene chain affect chemisorption and electronic interactions with adsorbates.
Contribution
The study reveals how topological phases influence adsorbate behavior through electronic phase transitions and localized midgap states.
Findings
Localized midgap states at edges and solitons enhance electron donation compared to metallic and trivial phases.
Electronic friction is highest in the metallic phase and suppressed in gapped regions.
Topological boundaries show robustness to disorder and could be used in molecular catalysis and sensing.
Abstract
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…
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Taxonomy
TopicsSurface Chemistry and Catalysis · Chemical Synthesis and Analysis · Molecular Junctions and Nanostructures