Supporting Computational Data for Species-Dependent Interfacial Aggregation and Local Graphene Lifting on Pt(111)

Description

This dataset contains computational materials supporting the manuscript “Species-Dependent Interfacial Aggregation and Local Graphene Lifting on Pt(111).” The deposit includes a trained Pt-C-O NEP4 model and labelled training/test configurations, selected GPUMD inputs and trajectories for O- and CO-containing graphene/Pt(111) interfaces, and VASP inputs, relaxed structures, and selected outputs supporting the DFT and harmonic free-energy calculations. Licence-restricted VASP POTCAR files and large restart or charge-density files are not redistributed. The supplied finite-time trajectories do not establish equilibrium phase coexistence.

Institutions

• Institute for Basic Science

  Daejeon, Daejeon

Categories

Licence