Electrodynamic Response and Stability of Molecular Crystals
Abstract
We show that electrodynamic dipolar interactions, responsible for long-range fluctuations in matter, play a significant role in the stability of molecular crystals. Density functional theory calculations with van der Waals interactions determined from a semilocal "atom-in-a-molecule" model result in a large overestimation of the dielectric constants and sublimation enthalpies for polyacene crystals from naphthalene to pentacene, whereas an accurate treatment of non-local electrodynamic response leads to an agreement with the measured values for both quantities. Our findings suggest that collective response effects play a substantial role not only for optical excitations, but also for cohesive properties of non-covalently bound molecular crystals.
Keywords
Cite
@article{arxiv.1211.1683,
title = {Electrodynamic Response and Stability of Molecular Crystals},
author = {Bohdan Schatschneider and Jian-Jie Liang and Anthony M. Reilly and Noa Marom and Guo-Xu Zhang and Alexandre Tkatchenko},
journal= {arXiv preprint arXiv:1211.1683},
year = {2015}
}