scholarly journals Including screening in van der Waals corrected density functional theory calculations: The case of atoms and small molecules physisorbed on graphene

2014 ◽  
Vol 140 (12) ◽  
pp. 124107 ◽  
Author(s):  
Pier Luigi Silvestrelli ◽  
Alberto Ambrosetti
Keyword(s):  
Density Functional Theory ◽  
Small Molecules ◽  
Density Functional ◽  
Van Der Waals ◽  
Density Functional Theory Calculations ◽  
Functional Theory

Optoelectronic and solar cell applications of Janus monolayers and their van der Waals heterostructures

2019 ◽  
Vol 21 (34) ◽  
pp. 18612-18621 ◽  
Author(s):  
M. Idrees ◽  
H. U. Din ◽  
R. Ali ◽  
G. Rehman ◽  
T. Hussain ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solar Cell ◽  
Density Functional ◽  
Van Der Waals ◽  
Density Functional Theory Calculations ◽  
Hybrid Density Functional Theory ◽  
Van Der Waals Heterostructures ◽  
Functional Theory ◽  
Hybrid Density Functional

Janus monolayers and their van der Waals heterostuctures are investigated by hybrid density functional theory calculations.

Probing the potential of metalla-N-heterocyclic carbenes towards activation of enthalpically strong bonds

2020 ◽  
Vol 49 (27) ◽  
pp. 9505-9515
Author(s):  
Bijoy Ghosh ◽  
Ashwini K. Phukan
Keyword(s):  
Density Functional Theory ◽  
Small Molecules ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Heterocyclic Carbenes ◽  
Functional Theory

Density functional theory calculations predict that metalla-N-heterocyclic carbenes are ideal candidates for the activation of a range of small molecules.

scholarly journals A van der Waals density functional investigation of carboranethiol self-assembled monolayers on Au(111)

2016 ◽  
Vol 18 (18) ◽  
pp. 12920-12927 ◽  
Author(s):  
Ersen Mete ◽  
Ayşen Yılmaz ◽  
Mehmet Fatih Danışman
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Van Der Waals ◽  
Density Functional Theory Calculations ◽  
Self Assembled Monolayers ◽  
Functional Theory ◽  
Monolayer Adsorption ◽  
Assembled Monolayers ◽  
Self Assembled ◽  
Functional Investigation

Isolated and full monolayer adsorption of various carboranethiol (C2B10H12S) isomers on the gold(111) surface has been investigated using both the standard and van der Waals density functional theory calculations.

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.

scholarly journals Intriguing electronic, optical and photocatalytic performance of BSe, M2CO2 monolayers and BSe–M2CO2 (M = Ti, Zr, Hf) van der Waals heterostructures

RSC Advances ◽  
2022 ◽  
Vol 12 (1) ◽  
pp. 42-52
Author(s):  
M. Munawar ◽  
M. Idrees ◽  
Iftikhar Ahmad ◽  
H. U. Din ◽  
B. Amin
Keyword(s):  
Density Functional Theory ◽  
Band Structure ◽  
Density Functional ◽  
Photocatalytic Performance ◽  
Electronic Band Structure ◽  
Van Der Waals ◽  
Density Functional Theory Calculations ◽  
Van Der Waals Heterostructures ◽  
Electronic Band ◽  
Functional Theory

Using density functional theory calculations, we have investigated the electronic band structure, optical and photocatalytic response of BSe, M2CO2 (M = Ti, Zr, Hf) monolayers and their corresponding BSe–M2CO2 (M = Ti, Zr, Hf) van der Waals heterostructures.

Activation of small molecules by cyclic alkyl amino silylenes (CAASis) and germylenes (CAAGes): a theoretical study

2020 ◽  
Vol 49 (39) ◽  
pp. 13760-13772
Author(s):  
Bijoy Ghosh ◽  
Priyam Bharadwaz ◽  
Nibedita Sarkar ◽  
Ashwini K. Phukan
Keyword(s):  
Density Functional Theory ◽  
Small Molecules ◽  
Density Functional ◽  
Theoretical Study ◽  
Density Functional Theory Calculations ◽  
Functional Theory

Density functional theory calculations predict that skeletally substituted cyclic alkyl amino silylenes (CAASis) and germylenes (CAAGes) could be considered potential candidates for the activation of small molecules.

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