scholarly journals On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions

2008 ◽  
Vol 129 (19) ◽  
pp. 194111 ◽  
Author(s):  
Biswajit Santra ◽  
Angelos Michaelides ◽  
Martin Fuchs ◽  
Alexandre Tkatchenko ◽  
Claudia Filippi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Water Clusters ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Small Water

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
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