Dresden 2026 – wissenschaftliches Programm
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DS: Fachverband Dünne Schichten
DS 12: 2D Materials I
DS 12.5: Vortrag
Mittwoch, 11. März 2026, 10:30–10:45, REC/C213
Single-Metal-Atom Chains in Transition-Metal Dichalcogenides: Electronic, Magnetic, and Catalytic Properties — •Prosun Santra, Mahdi Ghorbani-Asl, and Arkady V. Krasheninnikov — Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden, Germany
One-dimensional metallic nanostructures exhibit Peierls instabilities, Tomonaga-Luttinger liquid behavior, Majorana fermions, and half-metallicity, which is interesting in the context of spintronics. Stable single-metal-atom chains (SMACs) were experimentally manufactured by embedding transition metal (TM) atoms at mirror twin boundaries (MTBs) in MoS2. Using DFT calculations, we study the energetics and properties of SMACs formed by 21 TM elements embedded in MTBs in 2D MoSe2, MoTe2, WS2, and WSe2. Spin-polarized calculations reveal localized magnetism and half-metallicity in multiple systems, ideal for nanoscale spintronics. We further study the catalytic properties of these systems. Our results indicate that selected SMACs can surpass Pt(111) in hydrogen evolution reaction activity, so that these defect-engineered structures not only are versatile 1D quantum-spintronic platforms, but may also be utilized as low-cost, high-performance electrocatalysts for green H2 production.
Keywords: Single-metal-atom chain; mirror twin boundaries; transition-metal dichalcogenides; DFT calculations; electronic properties