Large Negative Thermal Expansion in Pentacene due to Steric Hindrance

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dc.creatorHaas, S.
dc.creatorBatlogg, B.
dc.creatorBesnard, C.
dc.creatorSchiltz, M.
dc.creatorKloc, C.
dc.creatorSiegrist, T.
dc.date2007-07-03
dc.date.accessioned2026-07-07T08:46:17Z
dc.date.available2026-07-07T08:46:17Z
dc.descriptionThe uniaxial negative thermal expansion in pentacene crystals along $a$ is a particularity in the series of the oligoacenes, and exeptionally large for a crystalline solid. Full x-ray structure analysis from 120 K to 413 K reveals that the dominant thermal motion is a libration of the rigid molecules about their long axes, modifying the intermolecular angle which describes the herringbone packing within the layers. This herringbone angle increases with temperature (by 0.3 -- 0.6$^{\circ}$ per 100 K), and causes an anisotropic rearrangement of the molecules within the layers, i.e. an expansion in the $b$ direction, and a distinct contraction along $a$. Additionally, a larger herringbone angle improves the cofacial overlap between adjacent, parallel molecules, and thus enhances the attractive van der Waals forces.
dc.identifierhttps://arxiv.org/abs/0707.0450
dc.identifierhttp://arxiv.org/abs/0707.0450
dc.identifierPhys. Rev. B 76, 205203 (2007)
dc.identifierdoi:10.1103/PhysRevB.76.205203
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/143200
dc.subjectMaterials Science
dc.titleLarge Negative Thermal Expansion in Pentacene due to Steric Hindrance
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