Toward a Reliable Description of the Lattice Vibrations in Organic Molecular Crystals: The Impact of van der Waals Interactions

2018 ◽  
Vol 14 (8) ◽  
pp. 4380-4390 ◽  
Author(s):  
Natalia Bedoya-Martínez ◽  
Andrea Giunchi ◽  
Tommaso Salzillo ◽  
Elisabetta Venuti ◽  
Raffaele Guido Della Valle ◽  
...  
Keyword(s):  
Van Der Waals ◽  
Molecular Crystals ◽  
Van Der Waals Interactions ◽  
Lattice Vibrations ◽  
Organic Molecular Crystals ◽  
The Impact

Van der Waals interactions and the packing of molecular crystals

1968 ◽  
Vol 55 (2) ◽  
pp. 476-480 ◽  
Author(s):  
A. M. Liquori ◽  
E. Giglio ◽  
L. Mazzarella
Keyword(s):  
Van Der Waals ◽  
Molecular Crystals ◽  
Van Der Waals Interactions

Van der waals interactions and the packing of molecular crystals

1969 ◽  
Vol 1 (3) ◽  
pp. 135-139 ◽  
Author(s):  
D. Giglio ◽  
A. M. Liquori ◽  
L. Mazzarella
Keyword(s):  
Van Der Waals ◽  
Molecular Crystals ◽  
Van Der Waals Interactions

Photo-induced Contraction of Layered Materials

MRS Advances ◽  
2018 ◽  
Vol 3 (6-7) ◽  
pp. 333-338
Author(s):  
Hiroyuki Kumazoe ◽  
Aravind Krishnamoorthy ◽  
Lindsay Bassman ◽  
Fuyuki Shimojo ◽  
Rajiv K. Kalia ◽  
...  
Keyword(s):  
Van Der Waals ◽  
Optical Excitation ◽  
Layered Materials ◽  
Van Der Waals Interactions ◽  
Electronic Charge ◽  
Quantum Molecular Dynamics ◽  
Covalent Bonds ◽  
Coulombic Interactions ◽  
Hydrogen Bond Interactions ◽  
The Impact

ABSTRACTUltrafast atomic dynamics induced by electronic and optical excitation opens new possibilities for functionalization of two-dimensional and layered materials. Understanding the impact of perturbed valence band populations on both the strong covalent bonds and relatively weaker van der Waals interactions is important for these anisotropic systems. While the dynamics of strong covalent bonds has been explored both experimentally and theoretically, relatively fewer studies have focused on the impact of excitation on weak bonds like van der Waals and hydrogen-bond interactions. We perform non-adiabatic quantum molecular dynamics (NAQMD) simulations to study photo-induced dynamics in MoS2 bilayer. We observe photo-induced non-thermal contraction of the interlayer distance in the MoS2 bilayer within 100 femtoseconds after photoexcitation. We identify a large photo-induced redistribution of electronic charge density, whose Coulombic interactions could explain the observed inter-layer contraction.

Ultralow cross-plane lattice thermal conductivity caused by Bi–O/Bi–O interfaces in natural superlattice-like single crystals

CrystEngComm ◽  
2019 ◽  
Vol 21 (41) ◽  
pp. 6261-6268
Author(s):  
Chen Di ◽  
Jia-Hui Pan ◽  
Song-Tao Dong ◽  
Yang-Yang Lv ◽  
Xue-Jun Yan ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Single Crystals ◽  
Lattice Thermal Conductivity ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Plane Lattice ◽  
Natural Superlattice ◽  
The Impact

Revealing the impact of Bi–O/Bi–O interfaces with van der Waals interactions on the formation of ultralow cross-plane lattice thermal conductivity.

Van der Waals interactions and the packing of molecular crystals

1968 ◽  
Vol 56 (1) ◽  
pp. 57-61 ◽  
Author(s):  
E. Giglio ◽  
A. M. Liquori ◽  
L. Mazzarella
Keyword(s):  
Van Der Waals ◽  
Molecular Crystals ◽  
Van Der Waals Interactions

Crystal Structures of Two New Cyclosporin Clathrates

2000 ◽  
Vol 65 (12) ◽  
pp. 1950-1958 ◽  
Author(s):  
Michal Hušák ◽  
Bohumil Kratochvíl ◽  
Ivana Císařová ◽  
Alexandr Jegorov
Keyword(s):  
Crystal Structures ◽  
Methyl Ether ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Solvent Molecules ◽  
Butyl Methyl Ether

Two isomorphous clathrates formed by dihydrocyclosporin A or cyclosporin V with tert-butyl methyl ether are reported and compared with the structures of related P21-symmetry cyclosporin clathrates. The cyclosporin molecules in both structures are associated via van der Waals interactions forming cavities occupied by solvent molecules (cyclosporin : tert-butyl methyl ether is 1 : 2).

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