Thermal dynamics and coalescence of Au₁₄₄(SR)₆₀ clusters from a machine-learned potential.

ABSTRACT: Ligand-protected metal nanoclusters have gained significant attention due to their diverse applications in catalysis, bioimaging, and nanomedicine. While their ground-state electronic structure and optical properties have been extensively studied via density functional theory (DFT) methods, theoretical insights into their dynamic behavior, particularly for larger clusters, remain scarce due to the prohibitive numerical cost of long-timescale simulations using forces calculated from DFT. Here we investigate, using molecular dynamics (MD) simulations up to 0.12 μs timescale, thermal dynamics of the well-known Au₁₄₄(SR)₆₀ at 300-550 K using the recently parametrized atomic cluster expansion (ACE) potential, trained from DFT data for thiolate-protected gold clusters. Our

SUBMITTER: Sabooni Asre Hazer M 

PROVIDER: S-EPMC12847723 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature