scholarly journals Environmentally hazardous gas sensing ability of MoS2-nanotubes: an insight from the electronic structure and transport properties

2021 ◽  
Author(s):  
Nabajyoti Baildya ◽  
Narendra Nath Ghosh ◽  
Asoke P. Chattopadhyay
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Transport Properties ◽  
Density Functional ◽  
Gas Sensing ◽  
Functional Theory ◽  
Mos2 Nanotubes ◽  
Hazardous Gas

The ability of the (6,6) MoS2-nanotube (NT) to sense environmentally hazardous electrophilic and nucleophilic gases using density functional theory (DFT).

Electronic and transport properties of the (VBz)n@MoS2NT nanocable

2016 ◽  
Vol 18 (6) ◽  
pp. 4385-4393 ◽  
Author(s):  
Tian Gan ◽  
Guiling Zhang ◽  
Yan Shang ◽  
Xiaohong Su ◽  
Zhao-Di Yang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Transport Properties ◽  
Density Functional ◽  
Functional Theory

The electronic structure of a novel inorganic (8, 8) MoS2 nanotube nanocable, (VBz)n@MoS2NT, (where Bz refers to C6H6), is investigated using density functional theory.

Electronic structure and transport properties of 2D RhTeCl: a NEGF-DFT study

Nanoscale ◽  
2019 ◽  
Vol 11 (43) ◽  
pp. 20461-20466 ◽  
Author(s):  
Hengze Qu ◽  
Shiying Guo ◽  
Wenhan Zhou ◽  
Bo Cai ◽  
Shengli Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Transport Properties ◽  
Density Functional ◽  
Function Method ◽  
Potential Candidate ◽  
Power Devices ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Non Equilibrium Green’S Function

Predicted through the density functional theory coupled with non-equilibrium Green's function method, 2D RhTeCl with promising electronic properties and device performances has the scope of becoming a potential candidate for the future low power devices.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

scholarly journals Influence of Copper(I) Halides on the Reactivity of Aliphatic Carbodiimides

2020 ◽  
Vol 3 (1) ◽  
pp. 20
Author(s):  
Valentina Ferraro ◽  
Marco Bortoluzzi
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
General Formula ◽  
Electron Density ◽  
Density Functional ◽  
Functional Theory ◽  
Fukui Functions ◽  
Bond Lengths ◽  
Linear Complexes ◽  
Nitrogen Bond

The influence of copper(I) halides CuX (X = Cl, Br, I) on the electronic structure of N,N′-diisopropylcarbodiimide (DICDI) and N,N′-dicyclohexylcarbodiimide (DCC) was investigated by means of computational DFT (density functional theory) methods. The coordination of the considered carbodiimides occurs by one of the nitrogen atoms, with the formation of linear complexes having a general formula of [CuX(carbodiimide)]. Besides varying the carbon–nitrogen bond lengths, the thermodynamically favourable interaction with Cu(I) reduces the electron density on the carbodiimides and alters the energies of the (NCN)-centred, unoccupied orbitals. A small dependence of these effects on the choice of the halide was observable. The computed Fukui functions suggested negligible interaction of Cu(I) with incoming nucleophiles, and the reactivity of carbodiimides was altered by coordination mainly because of the increased electrophilicity of the {NCN} fragments.

Adsorption of the Gas Molecules (NH3, C2H6O, C3H6O, CO, H2S) on noble metal (Ag, Au, Pt, Pd, Ru)–Doped MoSe2 Monolayer: A First-Principles Study

2021 ◽  
Author(s):  
Lanjuan Zhou ◽  
Sujing Yu ◽  
Yan Yang ◽  
Qi Li ◽  
Tingting Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Noble Metal ◽  
First Principles ◽  
Density Functional ◽  
Noble Metals ◽  
Gas Sensing ◽  
Functional Theory ◽  
First Principles Study ◽  
Gas Molecules ◽  
Sensing Performance

In this paper, the effects of five noble metals (Au, Pt, Pd, Ag, Ru) doped MoSe2 on improving gas sensing performance were predicted through density functional theory (DFT) based on...

Photophysical Properties of N-Methyl and N-Acetyl Substituted Alloxazine: A Theoretical Investigation

2021 ◽  
Author(s):  
Huimin Guo ◽  
Xiaolin Ma ◽  
Zhiwen Lei ◽  
Yang Qiu ◽  
Bernhard Dick ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Td Dft ◽  
Dependent Density

The electronic structure and photophysical properties of a series of N-Methyl and N-Acetyl substituted alloxazine (AZs) were investigated with extensive density functional theory (DFT) and time-dependent density functional theory (TD-DFT)...

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