Role of nonlocal exchange in molecular crystals: The case of two proton-ordered phases of ice

2011 ◽  
Vol 32 (10) ◽  
pp. 2177-2185 ◽  
Author(s):  
Frédéric Labat ◽  
Claude Pouchan ◽  
Carlo Adamo ◽  
Gustavo E. Scuseria
Keyword(s):  
Molecular Crystals ◽  
Ordered Phases

Adiabatic large polarons in anisotropic molecular crystals

2011 ◽  
Vol 35 (1) ◽  
pp. 15-27
Author(s):  
Zoran Ivić ◽  
Željko Pržulj
Keyword(s):  
Energy Transfer ◽  
Effective Mass ◽  
Molecular Crystals ◽  
Single Chain ◽  
Proper Understanding ◽  
One Dimensional ◽  
Interchain Coupling ◽  
Large Polaron ◽  
The One

Adiabatic large polarons in anisotropic molecular crystals We study the large polaron whose motion is confined to a single chain in a system composed of the collection of parallel molecular chains embedded in threedimensional lattice. It is found that the interchain coupling has a significant impact on the large polaron characteristics. In particular, its radius is quite larger while its effective mass is considerably lighter than that estimated within the one-dimensional models. We believe that our findings should be taken into account for the proper understanding of the possible role of large polarons in the charge and energy transfer in quasi-one-dimensional substances.

scholarly journals Role of Conical Intersections on the Efficiency of Fluorescent Organic Molecular Crystals

2021 ◽  
Vol 125 (4) ◽  
pp. 1012-1024
Author(s):  
Miguel Rivera ◽  
Ljiljana Stojanović ◽  
Rachel Crespo-Otero
Keyword(s):  
Molecular Crystals ◽  
Conical Intersections ◽  
Organic Molecular Crystals

scholarly journals Thermomechanical effect of molecular crystals and role of halogen bonding

2017 ◽  
Vol 73 (a2) ◽  
pp. C707-C707
Author(s):  
Sudhir Mittapalli ◽  
D. Sravanakumar Perumalla ◽  
Ashwini Nangia
Keyword(s):  
Molecular Crystals ◽  
Halogen Bonding ◽  
Thermomechanical Effect

Specific features of heat transfer in the orientationally ordered phases of molecular crystals in the region with predominant phonon-phonon scattering

2015 ◽  
Vol 41 (7) ◽  
pp. 551-556 ◽  
Author(s):  
A. I. Krivchikov ◽  
O. O. Romantsova ◽  
O. A. Korolyuk ◽  
G. A. Vdovichenko ◽  
Yu. V. Horbatenko
Keyword(s):  
Heat Transfer ◽  
Phonon Scattering ◽  
Molecular Crystals ◽  
Ordered Phases

Mechanistic Insights into a Gas-Solid Reaction in Molecular Crystals: The Role of Hydrogen Bonding

2010 ◽  
Vol 49 (47) ◽  
pp. 8892-8896 ◽  
Author(s):  
Guillermo Mínguez Espallargas ◽  
Jacco van de Streek ◽  
Philippe Fernandes ◽  
Alastair J. Florence ◽  
Michela Brunelli ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Molecular Crystals ◽  
Solid Reaction ◽  
Gas Solid Reaction

Metal-like Ductility in Organic Plastic Crystals: Role of Molecular Shape and Dihydrogen Bonding Interactions in Aminoboranes

2020 ◽  
Author(s):  
Amit Mondal ◽  
Biswajit Bhattacharya ◽  
SUSOBHAN DAS ◽  
Surojit Bhunia ◽  
Rituparno Chowdhury ◽  
...  
Keyword(s):  
Molecular Crystals ◽  
Molecular Shape ◽  
High Symmetry ◽  
Organic Crystals ◽  
X Ray Diffraction ◽  
X Ray ◽  
Plastic Crystals ◽  
Dihydrogen Bonding ◽  
Slip Planes

Ductility, which is a common phenomenon in most metals and metal-based alloys, is hard to achieve in molecular crystals. Organic crystals have been recently shown to deform plastically, but only on one or two faces, and fracture when stressed in any other arbitrary direction. Here, we report an exceptional metal-like ductility in crystals of two globular molecules, BH<sub>3</sub>NMe<sub>3</sub> and BF<sub>3</sub>NMe<sub>3</sub>, with characteristic stretching, necking and thinning with deformations as large as ~ 500%. Surprisingly, the mechanically deformed samples not only retained good long range order, but also allowed structure determination by single crystal X-ray diffraction. Molecules in these high symmetry crystals interact predominantly via electrostatic forces (B<sup>–</sup>–N<sup>+</sup>) and form columnar structures, thus forming multiple slip planes with weak dispersive forces among columns. While the former interactions hold molecules together, the latter facilitate exceptional malleability. On the other hand, the limited number of facile slip planes and strong dihydrogen bonding in BH<sub>3</sub>NHMe<sub>2</sub> negates ductility. We show the possibility to simultaneously achieve both exceptional ductility and crystallinity in solids of certain globular molecules, which may enable designing highly modular, easy-to-cast crystalline functional organics, for applications in barocalorimetry, ferroelectrics and soft-robotics.

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