scholarly journals Bias-dependent local structure of water molecules at a metallic interface

2018 ◽  
Vol 9 (1) ◽  
pp. 62-69 ◽  
Author(s):  
Luana S. Pedroza ◽  
Pedro Brandimarte ◽  
Alexandre Reily Rocha ◽  
M.-V. Fernández-Serra
Keyword(s):  
Density Functional Theory ◽  
Water Molecule ◽  
Electronic Properties ◽  
Local Structure ◽  
Density Functional ◽  
Water Molecules ◽  
Functional Theory ◽  
Structure Of Water ◽  
Metallic Interfaces ◽  
Non Equilibrium Green’S Function

We combine Density Functional Theory (DFT) and Non-Equilibrium Green’s Function (NEGF) methods to study the electronic properties and atomic forces of a water molecule at metallic interfaces.

scholarly journals Hydration Dependent Band Gap Tunability of Self-Assembled Phenylalanine-Tryptophan Nanotubes

2020 ◽  
Author(s):  
Hugo Souza ◽  
Antonio Chaves Neto ◽  
Francisco Sousa ◽  
Rodrigo Amorim ◽  
Alexandre Reily Rocha ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Electronic Properties ◽  
Building Block ◽  
Density Functional ◽  
Tight Binding ◽  
Water Molecules ◽  
Confined Water ◽  
Functional Theory ◽  
Tight Binding Method

In this work, we investigate the effects of building block separation of Phenylalanine-Tryptophan nanotube induced by the confined water molecules on the electronic properties using density-functional theory based tight-binding method. <div><br></div>

The structure of water on rutile TiO2(110) for applications in solar hydrogen production: towards a predictive model using hybrid-exchange density functional theory

2013 ◽  
Vol 1542 ◽  
Author(s):  
M. Patel ◽  
G. Mallia ◽  
N. M. Harrison
Keyword(s):  
Density Functional Theory ◽  
Predictive Model ◽  
Water Oxidation ◽  
Density Functional ◽  
Water Molecules ◽  
Adsorbed Species ◽  
Functional Theory ◽  
Solar Hydrogen ◽  
Structure Of Water ◽  
Solar Hydrogen Production

ABSTRACTPeriodic hybrid-exchange density functional theory (DFT) simulations are used to develop a predictive model of the structure of water on the rutile TiO2(110) surface (Θ ≤ 1 ML). A description of the adsorbed species is given: dissociated water molecules and either mixed or dissociative dimers. The behaviour of the adsorbates is rationalised by considering both direct intermolecular and surface-mediated interactions. Some of these results are then compared with those from water adsorption on the rutile SnO2(110) sur- face, isostructural to TiO2(110). Lastly, the electronic structure of the surface in contact with monolayer water (Θ = 1 ML) reveals the contributions of adsorbate states involved in the photocatalytic reaction that controls the water oxidation process.

scholarly journals Density functional theory meta GGA study of water adsorption in MIL-53(Cr)

2019 ◽  
Vol 34 (3) ◽  
pp. 227-232 ◽  
Author(s):  
E. Cockayne
Keyword(s):  
Density Functional Theory ◽  
Water Molecule ◽  
Density Functional ◽  
Critical Concentration ◽  
Metal Organic Framework ◽  
Water Dimer ◽  
Hydroxyl Group ◽  
Water Molecules ◽  
Generalized Gradient ◽  
Functional Theory

We use density functional theory meta-generalized gradient approximation TPSS + D3(BJ) + U + J calculations to investigate the energetics and geometry of water molecules in the flexible metal-organic framework material Materials of Institut Lavoisier (MIL)-53(Cr) as a function of cell volume. The critical concentration of water to cause the transition from the large pore (lp) to the narrow pore (np) structure is estimated to be about 0.13 water molecule per Cr. At a concentration x = 1 water molecule per Cr, the zero-temperature np and lp configurations each have a hydrogen bond between the H of each framework hydroxyl group and water oxygen (OW). At intermediate volumes, water dimer-like configurations are observed. A concentration x = 1.25 leads to hydrogen bonding between water molecules in the np phase that is absent for x = 1. Our results suggest possible mechanisms for pore closing in hydrated MIL-53(Cr).

scholarly journals Hydration Dependent Band Gap Tunability of Self-Assembled Phenylalanine-Tryptophan Nanotubes

2020 ◽  
Author(s):  
Hugo Souza ◽  
Antonio Chaves Neto ◽  
Francisco Sousa ◽  
Rodrigo Amorim ◽  
Alexandre Reily Rocha ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Electronic Properties ◽  
Building Block ◽  
Density Functional ◽  
Tight Binding ◽  
Water Molecules ◽  
Confined Water ◽  
Functional Theory ◽  
Tight Binding Method

In this work, we investigate the effects of building block separation of Phenylalanine-Tryptophan nanotube induced by the confined water molecules on the electronic properties using density-functional theory based tight-binding method. <div><br></div>

scholarly journals Phenalenyls as tunable excellent molecular conductors and switchable spin filters

2021 ◽  
Author(s):  
Manuel Smeu ◽  
Oliver L.A. Monti ◽  
Dominic V. McGrath
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Density Functional ◽  
Molecular Conductors ◽  
Functional Theory ◽  
Heteroatom Substitution ◽  
Spin Filters ◽  
Stable Radicals ◽  
Non Equilibrium Green’S Function

Phenalenyl-based radicals are stable radicals whose electronic properties can be tuned readily by heteroatom substitution. We employ density functional theory-based non-equilibrium Green’s function (NEGF-DFT) calculations to show that this class...

scholarly journals Electronic and transport properties of zigzag phosphorene nanoribbons with nonmetallic atom terminations

RSC Advances ◽  
2020 ◽  
Vol 10 (3) ◽  
pp. 1400-1409 ◽  
Author(s):  
L. Sun ◽  
Z. H. Zhang ◽  
H. Wang ◽  
M. Li
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Electronic Properties ◽  
Green's Function ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Non Equilibrium Green’S Function ◽  
Non Equilibrium ◽  
First Principles Method

Using the first-principles method based on density-functional theory and non-equilibrium Green's function, the electronic properties of zigzag ZPNRs terminated with NM atoms, as well as a pristine case, were studied systematically.

Geometric, electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters: A first-principles study

2021 ◽  
Author(s):  
Wei-Feng Xie ◽  
Hao-Ran Zhu ◽  
Shi-Hao Wei
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Inverse Design ◽  
Functional Theory ◽  
First Principles Study

The structural evolutions and electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters are investigated by using the first$-$principles methods based on density functional theory (DFT). We use Inverse design of materials by...

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