scholarly journals Density Functional Theory Study on Anisotropic Arrangement of Interstitial Oxygen Atoms at (001) Interface of Oxide Precipitates in Si Crystal

2021 ◽  
Author(s):  
Hiroki Nagakura ◽  
Koji Sueoka ◽  
Eiji Kamiyama
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Interface Layer ◽  
Interfacial Structure ◽  
Interstitial Oxygen ◽  
Multiple Series ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
The Stability ◽  
Oxide Precipitate

Abstract The stability of the anisotropic oxygen (O) arrangement at the (001) interface of oxide precipitate (OP) in a Si crystal was analyzed by the density functional theory to understand the OP/Si interfacial structure and the gettering mechanism at the interface at an atomic level. In contrast to the case of the Si bulk, the O atoms align in one Si-Si zig-zag bond to some extent, then start to occupy other Si-Si bonds. After the O atoms are arranged in multiple series in the first interface layer to some extent, those in the second layer become more stable. This trend was confirmed for the second and third layers. The results support the existence of an experimentally observed transition layer with a composition of SiOx (x < 2) at the interface [Kissinger et al., ECS J. Solid State Sci. Technol., 9, 064002 (2020)]. Furthermore, several O alignments at the interface drastically reduce the formation energy of Si vacancies. The vacancies at the OP/Si interface were found to be effective gettering sites for Cu while the dangling bond was found to be an effective gettering site for Ni with a binding energy exceeding 1 eV.

Density Functional Theory Calculations of Properties of the Grain Boundaries in Aluminum

2011 ◽  
Vol 1297 ◽  
Author(s):  
Marek Muzyk ◽  
Krzysztof J. Kurzydlowski
Keyword(s):  
Density Functional Theory ◽  
Grain Boundaries ◽  
Density Functional ◽  
Quantitative Description ◽  
Aluminum Matrix ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Nano Crystalline ◽  
The Density Functional Theory ◽  
The Stability

ABSTRACTThe Density Functional Theory has been used to analyze an inter-granular segregation of Cu and Mg. The stability of Cu and Mg atoms in the aluminum matrix, intermetallic phases and symmetric twist grain boundaries has been compared. The quantitative description of solubility of Cu and Mg atoms in the nano-crystalline aluminum has been proposed. The calculations have been carried out to investigate the properties of symmetric twist boundaries in aluminum with and without Cu/Mg atoms. The phenomena of are discussed and its effect on the stability of precipitates containing these elements.

scholarly journals Comparison of Two Methods for the Estimation of Stability of Copper(II) Bis-Complexes with Aromatic Ligands Relevant to Alzheimer’s Disease

2013 ◽  
Vol 64 (4) ◽  
pp. 539-545 ◽  
Author(s):  
Ante Miličević ◽  
Nenad Raos
Keyword(s):  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
Density Functional Theory ◽  
Stability Constants ◽  
Density Functional ◽  
Connectivity Index ◽  
Intercalation Compounds ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
The Stability

Abstract In order to compare the density functional theory (DFT) and the method with the molecular valence connectivity index of the 3rd order (3χv) in the estimation of stability constants log β2, we used copper(II) complexes with thioflavin-based intercalation compounds designed for application in Alzheimer’s disease. Correlation of ten log β2 values calculated by DFT with 3χv yielded r=0.988 and S.E.=0.85. The correlations of indices ING, HOMA and 3χv with log β2, and the intercorrelations between the indices revealed the crucial influence of 3χv on the prediction of the stability of these complexes.

Electronic stability and electron transport properties of atomic wires anchored on the MoS2 monolayer

2014 ◽  
Vol 16 (37) ◽  
pp. 20157-20163 ◽  
Author(s):  
Ashok Kumar ◽  
Douglas Banyai ◽  
P. K. Ahluwalia ◽  
Ravindra Pandey ◽  
Shashi P. Karna
Keyword(s):  
Density Functional Theory ◽  
Electron Transport ◽  
Transport Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Atomic Wires ◽  
Mos2 Monolayer ◽  
The Density Functional Theory ◽  
Electron Transport Properties ◽  
The Stability

The stability, electronic structure, and electron transport properties of metallic monoatomic wires anchored on the MoS2 monolayer are investigated within the density functional theory.

scholarly journals Energetic and Electronic Properties of NH3, NO2 and SO2 Interacting with GaN Nanotube: A DFT Study

2021 ◽  
Author(s):  
Andrew A. J. Anchieta da Silva ◽  
Caio Vinícius Caetano ◽  
Silvete Guerini
Keyword(s):  
Density Functional Theory ◽  
Stability Analysis ◽  
Air Pollutants ◽  
Chemical Process ◽  
Density Functional ◽  
Energy Gap ◽  
Simulation Software ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
The Stability

Abstract In this work, the interaction of GaN nanotube (GaNNT) with common air pollutants of industrialized cities, such as NH3, NO2 and SO2 in different configurations was studied. For this study, the single-walled (10,0) GaNNT was used. The analysis was done via the density functional theory implemented in the SIESTA simulation software. The analysis of the results shows that the air pollutants alter the properties of nanotubes when they interact with them. The stability analysis shows that the most stable configurations are those in which adsorption occurs through a chemical process. The systems remain semiconductors, but in the case of NO2 and SO2 molecules interacting with GaNNT, there was a significant reduction in the energy gap. Our results also indicate that GaNNT is a promising material to detect and remove NH3 and NO2 molecules from the environment, however it may be not applicable to detect or remove SO2, because the latter interacts strongly with the nanotube, which prevents the GaNNT from being reused.

A Theoretical Study of Lithium-Doped Gallium Clusters by Density Functional Theory

2012 ◽  
Vol 67 (5) ◽  
pp. 289-295 ◽  
Author(s):  
Şükrü Şentürk ◽  
Yavuz Ekincioğlu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Surface Effect ◽  
Geometrical Structures ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Lowest Unoccupied Molecular Orbital ◽  
The Stability ◽  
Average Bond ◽  
Homo Lumo

The geometrical structures, stabilities, and electronic properties of GanLi (n = 1 - 13) clusters were investigated within the density functional theory (DFT). The impurity lithium atom enhances the stability of GanLi (n = 1 - 13) clusters, especially GanLi (n = 9 - 13) compared to Gan(n = 9 - 14), that is at either apex position or side position. The dissociation energy, second-order energy differences, and the energy gaps between highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO) indicate that the Ga7Li, Ga9Li, and Ga11Li clusters are more stable within the studied cluster range. Moreover, the variation of the average bond length of Ga-Li is due to the surface effect, and the binding strength increases resulting from the increase of charge amount.

scholarly journals Electron-phonon interaction in In-induced √7 ×√3 structures on Si(111) from first-principles

2021 ◽  
Author(s):  
I. Yu. Sklyadneva ◽  
Rolf Heid ◽  
Pedro Miguel Echenique ◽  
Evgueni Chulkov
Keyword(s):  
Density Functional Theory ◽  
Double Layer ◽  
First Principles ◽  
Linear Response ◽  
Density Functional ◽  
Single Layer ◽  
Phonon Interaction ◽  
Functional Theory ◽  
Electron Phonon Interaction ◽  
The Density Functional Theory

Electron-phonon interaction in the Si(111)-supported rectangular √(7 ) ×√3 phases of In is investigated within the density-functional theory and linear-response. For both single-layer and double-layer √(7 ) ×√3 structures, it...

scholarly journals The stability and electronic and photocatalytic properties of the ZnWO4 (010) surface determined from first-principles and thermodynamic calculations

RSC Advances ◽  
2021 ◽  
Vol 11 (38) ◽  
pp. 23477-23490
Author(s):  
Yonggang Wu ◽  
Jihua Zhang ◽  
Bingwei Long ◽  
Hong Zhang
Keyword(s):  
Phase Diagram ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Thermodynamic Calculations ◽  
Photocatalytic Properties ◽  
Thermodynamic Approach ◽  
Functional Theory ◽  
Stability Phase Diagram ◽  
The Stability

The ZnWO4 (010) surface termination stability is studied using a density functional theory-based thermodynamic approach. The stability phase diagram shows that O-Zn, DL-W, and DL-Zn terminations of ZnWO4 (010) can be stabilized.

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