Ferrocene amphiphilic D–π–A dyes: synthesis, redox behavior and determination of band gaps

2018 ◽  
Vol 42 (8) ◽  
pp. 6101-6113 ◽  
Author(s):  
B. López-Mayorga ◽  
C. I. Sandoval-Chávez ◽  
P. Carreón-Castro ◽  
V. M. Ugalde-Saldívar ◽  
F. Cortés-Guzmán ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Band Gap ◽  
Band Gaps ◽  
Redox Behavior ◽  
Td Dft

We reported the synthesis, optical and redox behavior of six ferrocenyl D–π–A dyes. Optical and electrochemical band gaps were determined and corroborated by TD-DFT calculations. Compounds4exhibit the smallest band gap of this series.

Determination of possible configurations for Li0.5CoO2 delithiated Li-ion battery cathodes via DFT calculations coupled with a multi-objective non-dominated sorting genetic algorithm (NSGA-III)

2018 ◽  
Vol 20 (41) ◽  
pp. 26405-26413 ◽  
Author(s):  
Woo Gyu Han ◽  
Woon Bae Park ◽  
Satendra Pal Singh ◽  
Myoungho Pyo ◽  
Kee-Sun Sohn
Keyword(s):  
Genetic Algorithm ◽  
Dft Calculations ◽  
Redox Potential ◽  
Band Gap ◽  
Magnetic Moment ◽  
Band Gap Energy ◽  
Li Ion Battery ◽  
Gap Energy ◽  
Li Ion

A plausible configuration for Li0.5CoO2 was pinpointed using NSGA-III-assisted DFT calculations involving redox potential, band gap energy and magnetic moment.

Synthesis and chiral discrimination of cyclic aromatic amides and the determination of their absolute configuration by TD-DFT calculations

2009 ◽  
Vol 20 (22) ◽  
pp. 2646-2650 ◽  
Author(s):  
Kosuke Katagiri ◽  
Takashi Ikeda ◽  
Atsuya Muranaka ◽  
Masanobu Uchiyama ◽  
Masahide Tominaga ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Absolute Configuration ◽  
Chiral Discrimination ◽  
Td Dft

Determination of a Solvent Hydrogen-Bond Acidity Scale by Means of the Solvatochromism of Pyridinium-N-phenolate Betaine Dye 30 and PCM-TD-DFT Calculations

2014 ◽  
Vol 118 (17) ◽  
pp. 4605-4614 ◽  
Author(s):  
José P. Cerón-Carrasco ◽  
Denis Jacquemin ◽  
Christian Laurence ◽  
Aurélien Planchat ◽  
Christian Reichardt ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Dft Calculations ◽  
Td Dft ◽  
Hydrogen Bond Acidity ◽  
Acidity Scale

scholarly journals Band-gap engineering in AB(OxS1−x)3 perovskite oxysulfides: a route to strongly polar materials for photocatalytic water splitting

2019 ◽  
Vol 7 (26) ◽  
pp. 15741-15748 ◽  
Author(s):  
Nathalie Vonrüti ◽  
Ulrich Aschauer
Keyword(s):  
Dft Calculations ◽  
Band Gap ◽  
Water Splitting ◽  
Band Gaps ◽  
Band Gap Engineering ◽  
Photocatalytic Water Splitting ◽  
Polar Materials ◽  
Small Band

DFT calculations predict BaZrxTi1−xO2S to combine ferroelectricity and small band gaps making them promising materials for photocatalytic water splitting.

scholarly journals Water waves over arrays of horizontal cylinders: band gaps and Bragg resonance

2011 ◽  
Vol 670 ◽  
pp. 504-526 ◽  
Author(s):  
C. M. LINTON
Keyword(s):  
Band Gap ◽  
Water Waves ◽  
Band Gaps ◽  
Circular Cylinders ◽  
Approximate Determination ◽  
Systems Of Equations ◽  
Periodic Arrays ◽  
Horizontal Cylinders ◽  
Band Gap Structure

The existence of a band-gap structure associated with water waves propagating over infinite periodic arrays of submerged horizontal circular cylinders in deep water is established. Waves propagating at right angles to the cylinder axes and at an oblique angle are both considered. In each case an exact linear analysis is presented with numerical results obtained by solving truncated systems of equations. Calculations for large finite arrays are also presented, which show the effect of an incident wave having a frequency within a band gap – with the amount of energy transmitted across the array tending to zero as the size of the array is increased. The location of the band gaps is not as predicted by Bragg's law, but we show that an approximate determination of their position can be made very simply if the phase of the transmission coefficient for a single cylinder is known.

scholarly journals Time-resolved ARPES Determination of a Quasi-Particle Band Gap and Hot Electron Dynamics in Monolayer MoS2

Nano Letters ◽  
2021 ◽  
Vol 21 (17) ◽  
pp. 7363-7370
Author(s):  
Woojoo Lee ◽  
Yi Lin ◽  
Li-Syuan Lu ◽  
Wei-Chen Chueh ◽  
Mengke Liu ◽  
...  
Keyword(s):  
Band Gap ◽  
Hot Electron ◽  
Electron Dynamics ◽  
Monolayer Mos2 ◽  
Quasi Particle ◽  
Time Resolved

scholarly journals The Band-Gap Studies of Short-Period CdO/MgO Superlattices

2021 ◽  
Vol 16 (1) ◽  
Author(s):  
Ewa Przeździecka ◽  
P. Strąk ◽  
A. Wierzbicka ◽  
A. Adhikari ◽  
A. Lysak ◽  
...  
Keyword(s):  
Band Gap ◽  
Layer Thickness ◽  
Energy Gap ◽  
Band Gaps ◽  
Short Period ◽  
Wide Range ◽  
Salt Structure ◽  
Short Period Superlattices ◽  
Direct Band ◽  
Sublayer Thickness

AbstractTrends in the behavior of band gaps in short-period superlattices (SLs) composed of CdO and MgO layers were analyzed experimentally and theoretically for several thicknesses of CdO sublayers. The optical properties of the SLs were investigated by means of transmittance measurements at room temperature in the wavelength range 200–700 nm. The direct band gap of {CdO/MgO} SLs were tuned from 2.6 to 6 eV by varying the thickness of CdO from 1 to 12 monolayers while maintaining the same MgO layer thickness of 4 monolayers. Obtained values of direct and indirect band gaps are higher than those theoretically calculated by an ab initio method, but follow the same trend. X-ray measurements confirmed the presence of a rock salt structure in the SLs. Two oriented structures (111 and 100) grown on c- and r-oriented sapphire substrates were obtained. The measured lattice parameters increase with CdO layer thickness, and the experimental data are in agreement with the calculated results. This new kind of SL structure may be suitable for use in visible, UV and deep UV optoelectronics, especially because the energy gap can be precisely controlled over a wide range by modulating the sublayer thickness in the superlattices.

scholarly journals Density functional theory (DFT) calculations of VI/V reduction potentials of uranyl coordination complexes in non-aqueous solutions

2019 ◽  
Vol 21 (6) ◽  
pp. 3227-3241 ◽  
Author(s):  
Krishnamoorthy Arumugam ◽  
Neil A. Burton
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Aqueous Solutions ◽  
Density Functional ◽  
Coordination Complexes ◽  
Dft Study ◽  
Redox Behavior ◽  
Functional Theory ◽  
Reduction Potentials ◽  
Uranium Complexes

Of particular interest within the +6 uranium complexes is the linear uranyl(vi) cation and it forms numerous coordination complexes in solution and exhibits incongruent redox behavior depending on coordinating ligands. This DFT study predicts VI/V reduction potentials of a range of uranyl(vi) complexes in non-aqueous solutions within ∼0.10−0.20 eV of experiment.

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