Ab initio modeling of Fe(ii) adsorption and interfacial electron transfer at goethite (α-FeOOH) surfaces

2015 ◽  
Vol 17 (22) ◽  
pp. 14518-14531 ◽  
Author(s):  
Vitaly Alexandrov ◽  
Kevin M. Rosso
Keyword(s):  
Electron Transfer ◽  
Ab Initio ◽  
First Principles ◽  
Interfacial Electron Transfer ◽  
Ab Initio Modeling ◽  
First Principles Study

First-principles study of the mechanism of aqueous Fe(ii) adsorption and Fe(ii)–Fe(iii) interfacial electron transfer at goethite surfaces.

scholarly journals Ab initio design of light absorption through silver atomic cluster decoration of TiO2

2018 ◽  
Vol 20 (28) ◽  
pp. 19110-19119 ◽  
Author(s):  
María Pilar de Lara-Castells ◽  
Carlos Cabrillo ◽  
David A. Micha ◽  
Alexander O. Mitrushchenkov ◽  
Tijo Vazhappilly
Keyword(s):  
Ab Initio ◽  
Light Absorption ◽  
First Principles ◽  
Near Infrared ◽  
Silver Clusters ◽  
Atomic Cluster ◽  
Absorption Bands ◽  
First Principles Study

This first-principles study reveals how stable subnanometer silver clusters on a TiO2(110) surface lead to the onset of absorption bands in the near-infrared and visible regions.

scholarly journals Temperature-induced nanostructural evolution of hydrogen-rich voids in amorphous silicon: a first-principles study

Nanoscale ◽  
2020 ◽  
Vol 12 (3) ◽  
pp. 1464-1477
Author(s):  
Parthapratim Biswas ◽  
Durga Paudel ◽  
Raymond Atta-Fynn ◽  
Stephen R. Elliott
Keyword(s):  
Ab Initio ◽  
Amorphous Silicon ◽  
First Principles ◽  
First Principles Study

The paper presents an ab initio study of temperature-induced nanostructural evolution of hydrogen-rich voids in amorphous silicon.

scholarly journals First-principles study of Zr–N crystalline phases: phase stability, electronic and mechanical properties

RSC Advances ◽  
2017 ◽  
Vol 7 (8) ◽  
pp. 4697-4703 ◽  
Author(s):  
Shuyin Yu ◽  
Qingfeng Zeng ◽  
Artem R. Oganov ◽  
Gilles Frapper ◽  
Bowen Huang ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Ab Initio ◽  
Evolutionary Algorithm ◽  
Phase Stability ◽  
First Principles ◽  
Variable Composition ◽  
Crystalline Phases ◽  
First Principles Study ◽  
N Compounds

Using a variable-composition ab initio evolutionary algorithm, we investigate stability of various Zr–N compounds.

First-principles study of graphenylene/MoX2 (X=S, Te,Se) van der Waals heterostructures

2021 ◽  
Author(s):  
Ruslan M Meftakhutdinov ◽  
Renat Timergalievich Sibatov ◽  
Dmitry A Evseev ◽  
Aleksey Kochaev
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
First Principles ◽  
Van Der Waals ◽  
Two Dimensional ◽  
Van Der Waals Heterostructures ◽  
First Principles Study

New van der Waals (vdW) heterostructures obtained by stacking monolayers of recently synthesized graphenylene (Gr) and two-dimensional 1H-MoX$_{2}$ (X=S, Te, Se) are proposed and analyzed using ab initio calculations. These...

scholarly journals Compressive behavior and electronic properties of ammonia ice: a first-principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (44) ◽  
pp. 26579-26587
Author(s):  
Xueke Yu ◽  
Xue Jiang ◽  
Yan Su ◽  
Jijun Zhao
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
First Principles ◽  
Hydrostatic Compression ◽  
Compressive Behavior ◽  
First Principles Study

We performed systematic ab initio calculations to explore the structures and electronic properties of ammonia ice by hydrostatic compression.

Strong selective oxidization on two-dimensional GaN: a first principles study

2019 ◽  
Vol 21 (11) ◽  
pp. 6224-6228 ◽  
Author(s):  
Jiabo Chen ◽  
Jiaduo Zhu ◽  
Jing Ning ◽  
Xiaoling Duan ◽  
Dong Wang ◽  
...  
Keyword(s):  
Gallium Nitride ◽  
Ab Initio ◽  
First Principles ◽  
Chemical Oxidation ◽  
Two Dimensional ◽  
First Principles Study

Ab initio calculations were performed to investigate the chemical oxidation of two-dimensional (2D) gallium nitride (GaN).

Klockmannite, CuSe: structure, properties and phase stability from ab initio modeling

2002 ◽  
Vol 58 (3) ◽  
pp. 437-447 ◽  
Author(s):  
Victor Milman
Keyword(s):  
Crystal Structure ◽  
Ab Initio ◽  
Phase Stability ◽  
First Principles ◽  
Bond Formation ◽  
Orthorhombic Phase ◽  
Ab Initio Modeling ◽  
Hexagonal Modification ◽  
Structure Properties ◽  
Interatomic Bonding

The details of the electronic and crystal structure, the nature of the interatomic bonding and the phase stability of three modifications of klockmannite, CuSe, are analysed using first principles modeling. The hexagonal modification of CuSe is predicted to be less stable than the orthorhombic phase under pressure. The stabilizing force for the orthorhombic phase is identified as the Cu—Cu bond formation between the Cu atoms in the flat hexagonal CuSe layer and in the buckled Cu2Se2 layer. Furthermore, klockmannite is shown to be unstable under compression with respect to the decomposition into umangite, Cu3Se2, and krutaite, CuSe2 II.

scholarly journals Detailed Ab Initio First-Principles Study of the Magnetic Anisotropy in a Family of Trigonal Pyramidal Iron(II) Pyrrolide Complexes

2011 ◽  
Vol 50 (16) ◽  
pp. 7460-7477 ◽  
Author(s):  
Mihail Atanasov ◽  
Dmitry Ganyushin ◽  
Dimitrios A. Pantazis ◽  
Kantharuban Sivalingam ◽  
Frank Neese
Keyword(s):  
Magnetic Anisotropy ◽  
Ab Initio ◽  
First Principles ◽  
First Principles Study
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