Topological advantage for adsorbate chemisorption on conjugated chains

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 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.

11 pages with 10 images

References in corpus (34)

• Topological Insulators
• Quantum Spin Hall Effect in Graphene
• Quantum Spin Hall Effect and Topological Phase Transition in HgTe Quantum Wells
• $Z_2$ Topological Order and the Quantum Spin Hall Effect
• Classification of topological insulators and superconductors in three spatial dimensions
• Electron-phonon interactions from first principles
• First direct observation of Spin-textures in Topological Insulators : Spin-resolved ARPES as a probe of topological quantum spin Hall effect and Berry's phase
• Nonlocal edge state transport in the quantum spin Hall state
• Two-dimensional Dirac fermions in a topological insulator: transport in the quantum limit
• Topological origin of subgap conductance in insulating bilayer graphene
• Strong surface scattering in ultrahigh mobility Bi2Se3 topological insulator crystals
• Electronic Structure of the Topological Insulator Bi2Se3 Using Angle-Resolved Photoemission Spectroscopy: Evidence for a Nearly Full Surface Spin Polarization
• Chemical Principles of Topological Semimetals
• Surface states in bulk single crystal of topological semimetal Co${}_3$Sn${}_2$S${}_2$ towards water oxidation
• Direct Measurement of the Out-of-Plane Spin Texture in the Dirac Cone Surface State of a Topological Insulator
• Topological insulators and thermoelectric materials
• CO Oxidation Facilitated by Robust Surface States on Au-Covered Topological Insulators
• Zero-field dissipationless chiral edge transport and the nature of dissipation in the quantum anomalous Hall state
• Electrical detection of the spin polarization due to charge flow in the surface state of the topological insulator Bi_1.5 Sb_0.5 Te_1.7 Se_1.3
• Low carrier concentration crystals of the topological insulator Bi${}_2$Te${}_2$Se
• Topological nodal line states and a potential catalyst of hydrogen evolution in the TiSi family
• Electrical injection and detection of spin-polarized currents in topological insulator Bi2Te2Se
• Ab-initio tensorial electronic friction for molecules on metal surfaces: nonadiabatic vibrational relaxation
• Time Dependent Markovian Quantum Master Equation
• Spintronics and spincaloritronics in topological insulators
• A 3D topological insulator quantum dot for optically controlled quantum memory and quantum computing
• Semiconductor materials stacks for quantum dot spin qubits
• Current-induced forces for nonadiabatic molecular dynamics
• Thermoelectric Effects and Topological Insulators
• Thermoelectric properties of 3D topological insulator: Direct observation of topological surface and its gap opened states
• Density matrix renormalization group study of dimerization of the Pariser-Parr-Pople model of polyacetilene
• Mixed quantum-classical dynamics using collective electronic variables: A better alternative to electronic friction theories
• Interpreting Ultrafast Electron Transfer on Surfaces with a Converged First-Principles Newns-Anderson Chemisorption Function
• A topological classification of molecules and chemical reactions with a perplectic structure