The impact of the self-interaction error on the density functional theory description of dissociating radical cations: Ionic and covalent dissociation limits

2004 ◽  
Vol 120 (2) ◽  
pp. 524-539 ◽  
Author(s):  
Jürgen Gräfenstein ◽  
Elfi Kraka ◽  
Dieter Cremer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Radical Cations ◽  
The Self ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
The Impact

Modeling of Atomistic Processes in Semiconductors: from Defect Signatures to a Hierarchy of Annealing Mechanisms

2006 ◽  
Vol 978 ◽  
Author(s):  
Michel Bockstedte
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
The Self ◽  
Functional Theory ◽  
Dopant Activation ◽  
Defect Centers ◽  
The Density Functional Theory ◽  
Modeling And Experiments ◽  
Microscopic Origin

AbstractThe modeling of atomistic processes in semiconductors based on the density functional theory is outlined. The role of intrinsic defects in the self and dopant diffusion, as well as in the dopant activation is investigated for the case of silicon carbide. A hierarchy of annealing mechanisms for vacancies and interstitials is proposed. The identification of the microscopic origin of experimental defect centers by calculated defect signatures establishes a link between theoretical modeling and experiments.

The impact of cation–π, anion–π, and CH–π interactions on the excited-state intramolecular proton transfer of 1,4-dihydroxyanthraquinone

2021 ◽  
Author(s):  
Asiyeh Shahraki ◽  
Ali Ebrahimi ◽  
Shiva Rezazadeh ◽  
Roya Behazin
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Photophysical Properties ◽  
Intramolecular Proton Transfer ◽  
Time Dependent ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
The Impact ◽  
Dependent Density

The impact of ion-π interactions on the photophysical properties of quinizarin have been investigated using the density functional theory and time-dependent density functional theory at the M06-2X/6-311++G(d,p) level in the gas phase and solution.

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 An Evaluation of the Impact of the Amount of Potassium Hydroxide on the Porous Structure Development of Activated Carbons

Materials ◽  
2021 ◽  
Vol 14 (8) ◽  
pp. 2045
Author(s):  
Mirosław Kwiatkowski ◽  
Elżbieta Broniek ◽  
Vanessa Fierro ◽  
Alain Celzard
Keyword(s):  
Density Functional Theory ◽  
Porous Structure ◽  
Potassium Hydroxide ◽  
Density Functional ◽  
Activated Carbons ◽  
Chemical Activation ◽  
Appropriate Technology ◽  
Functional Theory ◽  
Homogeneous Surface ◽  
The Impact

This paper presents the results of an evaluation of the impact of the amount of potassium hydroxide on the obtained porous structure of the activated carbons derived from the shells of pistachios, hazelnuts, and pecans by carbonization and subsequent chemical activation with potassium hydroxide by different adsorption methods: Brunauer–Emmett–Teller, Dubinin–Raduskevich, the new numerical clustering-based adsorption analysis, Quenched Solid Density Functional Theory, and 2D-Non-linear Density Functional Theory for Heterogeneous Surfaces, applied to nitrogen adsorption isotherms at −196 °C. Based on the conducted research, a significant potential for the production of activated carbons from waste materials, such as nut shells, has been demonstrated. All the activated carbons obtained in the present study at the activator/char mass ratio R = 4 exhibited the most developed porous structure, and thus very good adsorption properties. However, activated carbons obtained from pecan shells deserve special attention, as they were characterized by the most homogeneous surface among all the samples analyzed, i.e., by a very desirable feature in most adsorption processes. The paper demonstrates the necessity of using different methods to analyze the porous structure of activated carbons in order to obtain a complete picture of the studied texture. This is because only a full spectrum of information allows for correctly selecting the appropriate technology and conditions for the production of activated carbons dedicated to specific industrial applications. As shown in this work, relying only on the simplest methods of adsorption isotherm analysis can lead to erroneous conclusions due to lack of complete information on the analyzed porous structure. This work thus also explains how and why the usual characterizations of the porous structure of activated carbons derived from lignocellulosic biomass should not be taken at face value. On the contrary, it is advisable to cross reference several models to get a precise idea of the adsorbent properties of these materials, and therefore to propose the most suitable production technology, as well as the conditions of the preparation process.

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