2023
DOI: 10.1021/acs.jpclett.3c00625
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Unconventional Self-Reconstructed Trimer-like Metal Zigzag Edge of 1T-Phase Transition Metal Dichalcogenides

Abstract: Undercoordination-induced slight bond contraction of the pristine edge is a conventional edge self-reconstructed pattern in two-dimensional materials that generally cannot drive the edge into its ground state. Despite reports of unconventional edge selfreconstructed patterns of 1H-phase transition metal dichalcogenides (TMDCs), there have been no reports of sister 1T-phase TMDCs. Here, we predict an unconventional (2 × 1) edge self-reconstructed pattern for 1T-TMDCs by considering 1T-TiTe 2 . A novel self-reco… Show more

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