Influence of Nuclear Quantum Effects on the Vibrational Spectrum and Structure of H2O@C60 Endofullerene

Abstract

The structural and dynamic properties of a water molecule undergo changes if it is located inside a fullerene (H₂O@C₆₀). In this work, the atomistic simulation method including nuclear quantum effects is used for the first time to describe the low-temperature dynamics and changes in the structure of the water molecule in the fullerene at 5 K. A machine-learning potential on density functional theory trajectories is used to calculate the interactions in this system. Zero-point energy and delocalization of nuclei are taken into account using path integral molecular dynamics.