Electrodynamic response and stability of molecular crystals

被引：40

作者：

Schatschneider, Bohdan ^{[1
]}

Liang, Jian-Jie ^{[2
]}

Reilly, Anthony M. ^{[3
]}

Marom, Noa ^{[4
]}

Zhang, Guo-Xu ^{[3
]}

Tkatchenko, Alexandre ^{[3
]}

机构：

[1] Penn State Univ, Lemont Furnace, PA 15456 USA

[2] Accelrys Inc, San Diego, CA 92121 USA

[3] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany

[4] Univ Texas Austin, Inst Computat Engn & Sci, Austin, TX 78712 USA

来源：

PHYSICAL REVIEW B | 2013年 / 87卷 / 06期

基金：

欧洲研究理事会;

关键词：

POLYNUCLEAR AROMATIC-MOLECULES; TEMPERATURE; THERMODYNAMICS; ENERGY;

D O I：

10.1103/PhysRevB.87.060104

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

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

引用

页数：5

共 39 条

[1] Toward reliable density functional methods without adjustable parameters: The PBE0 model [J].

Adamo, C ;

Barone, V .

JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (13) :6158-6170

[2] The Cambridge Structural Database: a quarter of a million crystal structures and rising [J].

Allen, FH .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 2002, 58 (3 PART 1) :380-388

[3] The larger acenes: Versatile organic semiconductors [J].

Anthony, John E. .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2008, 47 (03) :452-483

[4] Towards crystal structure prediction of complex organic compounds - a report on the fifth blind test [J].

Bardwell, David A. ;

Adjiman, Claire S. ;

Arnautova, Yelena A. ;

Bartashevich, Ekaterina ;

Boerrigter, Stephan X. M. ;

Braun, Doris E. ;

Cruz-Cabeza, Aurora J. ;

Day, Graeme M. ;

Della Valle, Raffaele G. ;

Desiraju, Gautam R. ;

van Eijck, Bouke P. ;

Facelli, Julio C. ;

Ferraro, Marta B. ;

Grillo, Damian ;

Habgood, Matthew ;

Hofmann, Detlef W. M. ;

Hofmann, Fridolin ;

Jose, K. V. Jovan ;

Karamertzanis, Panagiotis G. ;

Kazantsev, Andrei V. ;

Kendrick, John ;

Kuleshova, Liudmila N. ;

Leusen, Frank J. J. ;

Maleev, Andrey V. ;

Misquitta, Alston J. ;

Mohamed, Sharmarke ;

Needs, Richard J. ;

Neumann, Marcus A. ;

Nikylov, Denis ;

Orendt, Anita M. ;

Pal, Rumpa ;

Pantelides, Constantinos C. ;

Pickard, Chris J. ;

Price, Louise S. ;

Price, Sarah L. ;

Scheraga, Harold A. ;

van de Streek, Jacco ;

Thakur, Tejender S. ;

Tiwari, Siddharth ;

Venuti, Elisabetta ;

Zhitkov, Ilia K. .

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 2011, 67 :535-551

[5] Ab initio molecular simulations with numeric atom-centered orbitals [J].

Blum, Volker ;

Gehrke, Ralf ;

Hanke, Felix ;

Havu, Paula ;

Havu, Ville ;

Ren, Xinguo ;

Reuter, Karsten ;

Scheffler, Matthias .

COMPUTER PHYSICS COMMUNICATIONS, 2009, 180 (11) :2175-2196

[6] First principles methods using CASTEP [J].

Clark, SJ ;

Segall, MD ;

Pickard, CJ ;

Hasnip, PJ ;

Probert, MJ ;

Refson, K ;

Payne, MC .

ZEITSCHRIFT FUR KRISTALLOGRAPHIE, 2005, 220 (5-6) :567-570

[7] Optical properties of pentacene thin films and single crystals [J].

Faltermeier, Daniel ;

Gompf, Bruno ;

Dressel, Martin ;

Tripathi, Ashutosh K. ;

Pflaum, Jens .

PHYSICAL REVIEW B, 2006, 74 (12)

[8] PROPAGATION AND SCATTERING OF LIGHT IN FLUIDS [J].

FELDERHOF, BU .

PHYSICA, 1974, 76 (03) :486-502

[9] The path to ubiquitous and low-cost organic electronic appliances on plastic [J].

Forrest, SR .

NATURE, 2004, 428 (6986) :911-918

[10]

Gobre V. V., UNPUB

← 1 2 3 4 →