10.60732/87b2341a

URL

Metadata

defected_phosphorene_ACS_2023 Dataset

Lukáš Kývala, Andrea Angeletti, Cesare Franchini, Christoph Dellago,
This dataset contains pristine monolayer phosphorene as well as structures with monovacancies which were used to train an artificial neural network (ANN) for use with a high-dimensional neural network potentials molecular dynamics (HDNNP-MD) simulation. The publication investigates the mechanism and rates of the processes of defect diffusion, as well as monovacancy-to-divacancy defect coalescence.

Citation