Van der Waals Interactions in Density-Functional Theory: Rare-Gas Diatomics

2009 ◽  
Vol 5 (4) ◽  
pp. 719-727 ◽  
Author(s):  
Felix O. Kannemann ◽  
Axel D. Becke
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Rare Gas ◽  
Functional Theory

Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces

MRS Bulletin ◽  
2010 ◽  
Vol 35 (6) ◽  
pp. 435-442 ◽  
Author(s):  
Alexandre Tkatchenko ◽  
Lorenz Romaner ◽  
Oliver T. Hofmann ◽  
Egbert Zojer ◽  
Claudia Ambrosch-Draxl ◽  
...  
Keyword(s):  
Density Functional ◽  
Van Der Waals ◽  
Accurate Determination ◽  
Van Der Waals Interactions ◽  
Rare Gas ◽  
Functional Theory ◽  
Coinage Metals ◽  
Organic Adsorbates ◽  
And Function ◽  
Simple Systems

AbstractVan der Waals (vdW) interactions play a prominent role in the structure and function of organic/organic and organic/inorganic interfaces. Their accurate determination from first principles, however, is a notoriously difficult task. Recently, a surge of interest in modeling vdW interactions has led to promising theoretical developments. This article reviews the state-of-the-art of describing vdW interactions by density-functional theory with respect to accuracy and practicability. The performance of the different methods is demonstrated for simple systems, such as rare-gas dimers and small organic molecules. The nature of binding at organic/inorganic interfaces is then exemplified for the perylene-3,4,9,10-tetracarboxylic-3,4,9,10-dianhydride (PTCDA) molecule at surfaces of coinage metals. This fundamental system is the best-characterized organic molecule/metal interface in experiment and theory. We emphasize the crucial importance of a balanced description of both geometry and electronic structure in order to understand and model the properties of such systems. Finally, the relevance of vdW interactions to the function of actual devices based on interfaces is discussed.

ADSORPTION OF THIOPHENE ON N-DOPED TiO2/MoS2 NANOCOMPOSITES INVESTIGATED BY VAN DER WAALS CORRECTED DENSITY FUNCTIONAL THEORY

2018 ◽  
Vol 25 (01) ◽  
pp. 1850038
Author(s):  
AMIRALI ABBASI ◽  
JABER JAHANBIN SARDROODI
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Titanium Atom ◽  
Density Functional Theory Calculations ◽  
Van Der Waals Interactions ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Potential Applicability ◽  
Thiophene Molecule

Comparison of structural and electronic properties between pristine and N-doped titanium dioxide-(TiO2)/molybdenum disulfide (MoS2) nanocomposites and their effects on the adsorption of thiophene molecule were performed using density functional theory calculations. To correctly estimate the adsorption energies, the van der Waals interactions were taken into account in the calculations. On the TiO2/MoS2 nanocomposite, thiophene molecule tends to be strongly adsorbed by its sulfur atom. The five-fold coordinated titanium atom of TiO2 was found to be an active binding site for thiophene adsorption. The results suggest that the thiophene molecule has not any mutual interaction with MoS2 nanosheet. The electronic structures of the complex systems are discussed in terms of the density of states and molecular orbitals of the thiophene molecules adsorbed to the TiO2/MoS2 nanocomposites. It was also found that the doping of nitrogen atom is conductive to the interaction of thiophene with nanocomposite. Thus, it can be concluded that the interaction of thiophene with N-doped TiO2/MoS2 nanocomposite is more energetically favorable than the interaction with undoped nanocomposite. The sensing capability of TiO2/MoS2 toward thiophene detection was greatly increased upon nitrogen doping. These processes ultimately lead to the strong adsorption of thiophene on the N-doped TiO2/MoS2 nanocomposites, indicating potential applicability of these nanocomposites as novel gas sensors.

van der Waals Interactions in Density-Functional Theory

1996 ◽  
Vol 76 (1) ◽  
pp. 102-105 ◽  
Author(s):  
Y. Andersson ◽  
D. C. Langreth ◽  
B. I. Lundqvist
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Functional Theory

scholarly journals van der Waals interactions in the ground state of Mg(BH4)2from density functional theory

2011 ◽  
Vol 83 (22) ◽  
Author(s):  
A. Bil ◽  
B. Kolb ◽  
R. Atkinson ◽  
D. G. Pettifor ◽  
T. Thonhauser ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ground State ◽  
Density Functional ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Functional Theory
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