Dataset for "Nuclear quantum effects in silicane from path-integral molecular dynamics"

This dataset accompanies the publicarion: "Nuclear quantum effects in silicane from path-integral molecular dynamics" The abstract of the assocaited paper is as follows: We investigate the finite-temperature properties of silicane, aquasi-two-dimensional material composed of a single layer of fullyhydrogenated silicene with a 1:1 Si:H ratio. Nuclear quantum effects areanalyzed using path-integral molecular dynamics (PIMD) simulations, whichallow for an explicit treatment of quantum fluctuations of atomic nuclei.Interatomic interactions are described by a tight-binding potential modelparameterized against density-functional theory calculations, ensuring anaccurate representation of the underlying energetics. Simulations areperformed over a broad temperature range from 50 to 1200 K. To quantifythe importance of quantum effects, results from PIMD are systematicallycompared with those obtained from classical molecular dynamics simulationsusing the same tight-binding model. We find that nuclear quantum effectsplay a significant role in determining structural properties, leading tonoticeable changes in interatomic distances and the in-plane area of thelayer at finite temperatures. In particular, zero-point motion induces anexpansion of the lattice relative to classical predictions. Furthermore,the in-plane compressibility of silicane is found to be approximatelytwice that of silicene, highlighting the impact ofhydrogenation on mechanical response. At low temperatures, PIMDsimulations yield a compressibility 11\% higher than classicalestimates, underscoring the relevance of quantum nuclear motion inthis material.