van der Waals density functionals applied to corundum-type sesquioxides: bulk properties and adsorption of CH3 and C6H6 on (0001) surfaces

2016 ◽  
Vol 18 (33) ◽  
pp. 23139-23146 ◽  
Author(s):  
Samira Dabaghmanesh ◽  
Erik C. Neyts ◽  
Bart Partoens
Keyword(s):  
Van Der Waals ◽  
Closed Shell ◽  
Accurate Description ◽  
Density Functionals ◽  
Dispersion Interactions ◽  
Bulk Properties

van der Waals treatment of the DFT functionals highlights the importance of the dispersion interactions for an accurate description of bulk properties and adsorption of open- and closed-shell molecules on sesquioxide surfaces.

Validation of density functionals for pancake-bonded π-dimers; dispersion is not enough

2017 ◽  
Vol 19 (36) ◽  
pp. 24761-24768 ◽  
Author(s):  
Zhongyu Mou ◽  
Yong-Hui Tian ◽  
Miklos Kertesz
Keyword(s):  
Density Functional ◽  
Van Der Waals ◽  
Ground States ◽  
Density Functionals ◽  
Dispersion Interactions ◽  
Π Stacking

π-Stacking pancake bonding between radicals poses special challenges to density functional theories (DFTs) due to their shorter than van der Waals contact distances, their multireference singlet ground states and the concurrently important dispersion interactions.

scholarly journals Evaluation of van der Waals density functionals for layered materials

2018 ◽  
Vol 2 (3) ◽  
Author(s):  
Sherif Abdulkader Tawfik ◽  
Tim Gould ◽  
Catherine Stampfl ◽  
Michael J. Ford
Keyword(s):  
Van Der Waals ◽  
Layered Materials ◽  
Density Functionals

scholarly journals Optical Properties and van der Waals-London Dispersion Interactions in Inorganic and Biomolecular Assemblies

2014 ◽  
Vol 1619 ◽  
Author(s):  
Daniel M. Dryden ◽  
Yingfang Ma ◽  
Jacob Schimelman ◽  
Diana Acosta ◽  
Lijia Liu ◽  
...  
Keyword(s):  
Optical Properties ◽  
Spectroscopic Ellipsometry ◽  
Density Functional ◽  
Type I Collagen ◽  
Strong Dependence ◽  
Van Der Waals ◽  
Fundamental Absorption Edge ◽  
Type I ◽  
Dispersion Interactions ◽  
London Dispersion

ABSTRACTThe optical properties and electronic structure of AlPO4, SiO2, Type I collagen, and DNA were examined to gain insight into the van der Waals-London dispersion behavior of these materials. Interband optical properties of AlPO4 and SiO2 were derived from vacuum ultraviolet spectroscopy and spectroscopic ellipsometry, and showed a strong dependence on the crystals’ constituent tetrahedral units, with strong implications for the role of phosphate groups in biological materials. The UV-Vis decadic molar absorption of four DNA oligonucleotides was measured, and showed a strong dependence on composition and stacking sequence. A film of Type I collagen was studied using spectroscopic ellipsometry, and showed a characteristic shoulder in the fundamental absorption edge at 6.05 eV. Ab initio calculations based on density functional theory corroborated the experimental results and provided further insights into the electronic structures, interband transitions and vdW-Ld interaction potentials for these materials.

Dispersion Interactions with Density-Functional Theory: Benchmarking Semiempirical and Interatomic Pairwise Corrected Density Functionals

2011 ◽  
Vol 7 (12) ◽  
pp. 3944-3951 ◽  
Author(s):  
Noa Marom ◽  
Alexandre Tkatchenko ◽  
Mariana Rossi ◽  
Vivekanand V. Gobre ◽  
Oded Hod ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functionals ◽  
Dispersion Interactions ◽  
Functional Theory
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