van der Waals Torque in 2D Materials Induced by Interaction between Many-Body Charge Density Fluctuations

TL;DR

This paper demonstrates a significant van der Waals torque between anisotropic 2D materials caused by many-body charge density fluctuations, surpassing traditional atom-pairwise models and enabling advanced molecular-level understanding.

Contribution

It introduces a fully atomistic many-body dispersion model to accurately quantify van der Waals torque, highlighting effects of atomic details and quantum fluctuations.

Findings

Torque exceeds atom-pairwise predictions by twenty times.

Torque depends on disorientation angle and dielectric anisotropy.

Torque decreases with increasing separation distance.

Abstract

Van der Waals torque determines the relative rotational motion between anisotropic objects, being of relevance to low-dimensional systems. Here we demonstrate a substantial torque between anisotropic two-dimensional materials that arises from the interaction between many-body charge density fluctuations, exceeding by twenty-fold the torque computed with atom-pairwise models. The dependence of torque on the disorientation angle, the positive correlation between torque and in-planar dielectric anisotropy, the linear relation between torque and area, and the decaying torque with increasing separation are rediscovered using the fully atomistic many-body dispersion model. Unlike continuum Casimir-Lifshitz theory, the advantage of the molecular theory relies on describing the collective torque and the effects of atomic details on an equal footing. These findings open an avenue for incorporating quantum fluctuation-induced torque into molecular modeling, being instrumental to the design of nanoelectromechanical systems and the understanding of rotational dynamics of anisotropic layered materials.