Density functionals and van der Waals interactions at surfaces

1998 ◽  
Vol 59 (1-4) ◽  
pp. 149-165 ◽  
Author(s):  
Bengt I. Lundqvist ◽  
Erika Hult ◽  
Henrik Rydberg ◽  
Alexander Bogicevic ◽  
Johan Strömquist ◽  
...  
Keyword(s):  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Density Functionals

scholarly journals Benchmarking Several van der Waals Dispersion Approaches for the Description of Intermolecular Interactions

2018 ◽  
Author(s):  
Julien Claudot ◽  
Won June Kim ◽  
Anant Dixit ◽  
Hyungjun Kim ◽  
Tim Gould ◽  
...  
Keyword(s):  
Van Der Waals ◽  
Chem Phys ◽  
Binding Energies ◽  
Van Der Waals Interactions ◽  
Density Functionals ◽  
Many Body ◽  
Blind Test ◽  
Molecular Systems ◽  
Test Sets ◽  
The Many

Seven methods, including three van der Waals density functionals (vdW-DFs) and four different variants of the Tkatchenko-Scheffler (TS) methods, are tested on the A24, L7, and Taylor <i>et al.</i>'s "blind" test sets. It is found that for these systems, the vdW-DFs perform better that the TS methods. In particular, the vdW-DF-cx functional gives binding energies that are the closest to the reference values, while the many body correction of TS does not always lead to an improvement in the description of molecular systems. In light of these results, several directions for further improvements to describe van der Waals interactions are discussed.<br><br>Published as <i>J. Chem. Phys.</i> <b>148</b>, 064112 (2018)<br>

scholarly journals Benchmarking Several van der Waals Dispersion Approaches for the Description of Intermolecular Interactions

2018 ◽  
Author(s):  
Julien Claudot ◽  
Won June Kim ◽  
Anant Dixit ◽  
Hyungjun Kim ◽  
Tim Gould ◽  
...  
Keyword(s):  
Intermolecular Interactions ◽  
Van Der Waals ◽  
Binding Energies ◽  
Van Der Waals Interactions ◽  
Density Functionals ◽  
Many Body ◽  
Blind Test ◽  
Molecular Systems ◽  
Test Sets ◽  
The Many

Seven methods, including three van der Waals density functionals (vdW-DFs) and four different variants of the Tkatchenko-Scheffler (TS) methods, are tested on the A24, L7, and Taylor <i>et al.</i>'s "blind" test sets. It is found that for these systems, the vdW-DFs perform better that the TS methods. In particular, the vdW-DF-cx functional gives binding energies that are the closest to the reference values, while the many body correction of TS does not always lead to an improvement in the description of molecular systems. In light of these results, several directions for further improvements to describe van der Waals interactions are discussed.<br>

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).

Van der Waals interactions of the disulfide bond revealed: A microwave spectroscopic study of the diethyl disulfide–argon complex

2021 ◽  
Vol 154 (12) ◽  
pp. 124306
Author(s):  
Tao Lu ◽  
Daniel A. Obenchain ◽  
Jiaqi Zhang ◽  
Jens-Uwe Grabow ◽  
Gang Feng
Keyword(s):  
Spectroscopic Study ◽  
Disulfide Bond ◽  
Van Der Waals ◽  
Van Der Waals Interactions

scholarly journals Microscopic evidence of strong interactions between chemical vapor deposited 2D MoS2 film and SiO2 growth template

2021 ◽  
Vol 8 (1) ◽  
Author(s):  
Woonbae Sohn ◽  
Ki Chang Kwon ◽  
Jun Min Suh ◽  
Tae Hyung Lee ◽  
Kwang Chul Roh ◽  
...  
Keyword(s):  
Chemical Vapor Deposition ◽  
Vapor Deposition ◽  
Spherical Aberration ◽  
Van Der Waals ◽  
Chemical Vapor ◽  
Interface Layer ◽  
Van Der Waals Interactions ◽  
Strong Interactions ◽  
Transition Electron Microscopy ◽  
Oxide Substrates

AbstractTwo-dimensional MoS2 film can grow on oxide substrates including Al2O3 and SiO2. However, it cannot grow usually on non-oxide substrates such as a bare Si wafer using chemical vapor deposition. To address this issue, we prepared as-synthesized and transferred MoS2 (AS-MoS2 and TR-MoS2) films on SiO2/Si substrates and studied the effect of the SiO2 layer on the atomic and electronic structure of the MoS2 films using spherical aberration-corrected scanning transition electron microscopy (STEM) and electron energy loss spectroscopy (EELS). The interlayer distance between MoS2 layers film showed a change at the AS-MoS2/SiO2 interface, which is attributed to the formation of S–O chemical bonding at the interface, whereas the TR-MoS2/SiO2 interface showed only van der Waals interactions. Through STEM and EELS studies, we confirmed that there exists a bonding state in addition to the van der Waals force, which is the dominant interaction between MoS2 and SiO2. The formation of S–O bonding at the AS-MoS2/SiO2 interface layer suggests that the sulfur atoms at the termination layer in the MoS2 films are bonded to the oxygen atoms of the SiO2 layer during chemical vapor deposition. Our results indicate that the S–O bonding feature promotes the growth of MoS2 thin films on oxide growth templates.

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