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Electrodynamic Response and Stability of Molecular Crystals
- Publication Year :
- 2012
-
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.
- Subjects :
- Condensed Matter - Materials Science
Physics - Chemical Physics
Subjects
Details
- Database :
- arXiv
- Publication Type :
- Report
- Accession number :
- edsarx.1211.1683
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.1103/PhysRevB.87.060104