Reference : Electrodynamic response and stability of molecular crystals
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/10993/25129
Electrodynamic response and stability of molecular crystals
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Schatschneider, Bohdan [The Pennsylvania State University, Fayette, The Eberly Campus, Lemont Furnace, Pennsylvania 15456, USA]
Liang, Jian-Jie [Accelrys Inc., 10188 Telesis Court, Suite 100, San Diego, California 92121, USA]
Reilly, Anthony M. [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany]
Marom, Noa [Institute for Computational Engineering and Sciences, The University of Texas at Austin, Austin, Texas 78712, USA]
Zhang, Guo-Xu [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany]
Tkatchenko, Alexandre mailto [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany]
2013
PHYSICAL REVIEW B
AMER PHYSICAL SOC
87
6
Yes (verified by ORBilu)
International
1098-0121
ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA
[en] 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 nonlocal 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 noncovalently bound molecular crystals. DOI: 10.1103/PhysRevB.87.060104
http://hdl.handle.net/10993/25129
10.1103/PhysRevB.87.060104
Article

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