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  • Letter
  • Open Access

Visualizing phonon edge states on molybdenum disulfide

Patrick Giese1, Mathias Stokkebye Nissen2, Stig Helveg3, and Jakob Schiøtz1,*

  • *Contact author: schiotz@fysik.dtu.dk
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Phys. Rev. Research 8, L022049 – Published 12 June, 2026

DOI: https://doi.org/10.1103/f4y5-bps4

Abstract

We employ molecular dynamics (MD) simulations to study atom vibrational amplitudes in carbon-supported molybdenum disulfide (MoS2) nanoparticles. Enhanced and correlated atom vibrational amplitudes are observed as the nanoparticle edges are approached from the bulk, consistent with recent experimental high-resolution transmission electron microscopy (HRTEM) observations by Chen et al. [Nat. Commun. 12, 5007 (2021)]. Analysis of phonon modes in finite systems explains the experimental observation by low-energy phonon modes confined at the nanoparticle edge, underscoring the need of full MD modeling for accurate HRTEM image interpretation. Noticeably, we introduce a workflow for training equivariant neural network-based machine learning potentials using limited density functional theory (DFT) calculations. This approach effectively captures both covalent and van der Waals interactions, enabling accurate extrapolations of DFT calculations to larger systems with built-in error estimation.

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Phys. Rev. Research 8, L022049– Published 12 June, 2026
  • Received 10 September 2025
  • Accepted 3 May 2026
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

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