Prediction of growth-induced polarity in centrosymmetric molecular crystals using force field methods

被引：20
作者：
Gervais, C
Wüst, T
Behrnd, NR
Wübbenhorst, M
Hulliger, J
机构：
[1] Univ Bern, Dept Chem & Biochem, CH-3012 Bern, Switzerland
[2] Delft Univ Technol, Dept Polymer Technol, NL-2600 GA Delft, Netherlands
来源：
CHEMISTRY OF MATERIALS | 2005年 / 17卷 / 01期
关键词：
D O I：
10.1021/cm0492033
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A three-step procedure is proposed to investigate growth-induced polarity arising in centrosymmetric crystals of dipolar molecules. It is based on (i) calculation of molecular interaction energies by force field methods, (ii) determination of the morphology, and (iii) use of the energies in a Markov-type growth mechanism on faces (hkl). Applied to trans-4-chloro-4'-nitrostilbene (CNS), the procedure showed that CNS crystals, although globally centric, are composed of sectors exhibiting different polar properties. The sectors related to the +b and -b directions show opposite polarity and are mainly responsible for observed second-harmonic generation and pyroelectric effects. Influence of the calculation method on the results was investigated by comparing different force fields or charges.
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页码：85 / 94
页数：10
相关论文
共 30 条
[1]  
[Anonymous], UNPUB
[2]   Ising model of polarity formation in molecular crystals: From the growth model to the asymptotic equilibrium state [J].
Bebie, H ;
Hulliger, J ;
Eugster, S ;
Alaga-Bogdanovic, M .
PHYSICAL REVIEW E, 2002, 66 (02) :1-021605
[3]   Modeling crystal shape of polar organic materials: Applications to amino acids [J].
Bisker-Leib, V ;
Doherty, MF .
CRYSTAL GROWTH & DESIGN, 2003, 3 (02) :221-237
[4]   Can crystal structure prediction be used as part of an integrated strategy for ensuring maximum diversity of isolated crystal forms? The case of 2-amino-4-nitrophenol [J].
Blagden, N ;
Cross, WI ;
Davey, RJ ;
Broderick, M ;
Pritchard, RG ;
Roberts, RJ ;
Rowe, RC .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2001, 3 (17) :3819-3825
[5]   Motion and disorder in crystal structure analysis:: Measuring and distinguishing them [J].
Bürgi, HB .
ANNUAL REVIEW OF PHYSICAL CHEMISTRY, 2000, 51 :275-296
[6]   A whole output strategy for polymorph screening: Combining crystal structure prediction, graph set analysis, and targeted crystallization experiments in the case of diflunisal [J].
Cross, WI ;
Blagden, N ;
Davey, RJ ;
Pritchard, RG ;
Neumann, MA ;
Roberts, RJ ;
Rowe, RC .
CRYSTAL GROWTH & DESIGN, 2003, 3 (02) :151-158
[7]  
Donnay JDH, 1937, AM MINERAL, V22, P446
[8]   Predicting the occurrence of reflection twins [J].
Fleming, SD ;
Parkinson, GM ;
Rohl, AL .
JOURNAL OF CRYSTAL GROWTH, 1997, 178 (03) :402-409
[9]   Molecular mechanics in crystalline media:: The case of (E)-stilbenes [J].
Galli, S ;
Mercandelli, P ;
Sironi, A .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1999, 121 (15) :3767-3772
[10]   Oscillating crystallization in solution between (+)- and (-)-5-ethyl-5-methylhydantoin under the influence of stirring [J].
Gervais, C ;
Beilles, S ;
Cardinaël, P ;
Petit, S ;
Coquerel, G .
JOURNAL OF PHYSICAL CHEMISTRY B, 2002, 106 (03) :646-652
123