Density Functional Theory Studies of Chemisorption and Diffusion Properties of Ni and Ni−Thiophene Complexes on the MoS2Basal Plane

2003 ◽  
Vol 107 (9) ◽  
pp. 1988-2000 ◽  
Author(s):  
Dan C. Sorescu ◽  
David S. Sholl ◽  
Anthony V. Cugini
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
And Diffusion ◽  
Diffusion Properties

Computational modelling of adsorption and diffusion properties of CO2 and CH4 in ZIF-8 for gas separation applications: a density functional theory approach

2021 ◽  
Author(s):  
Hari P. Paudel ◽  
Wei Shi ◽  
David Hopkinson ◽  
Janice A. Steckel ◽  
Yuhua Duan
Keyword(s):  
Density Functional Theory ◽  
Gas Separation ◽  
Density Functional ◽  
Computational Modelling ◽  
Theory Approach ◽  
Zeolitic Imidazolate Framework ◽  
Functional Theory ◽  
Gas Molecules ◽  
And Diffusion ◽  
Diffusion Properties

Understanding of zeolitic imidazolate framework-8 (ZIF-8) interaction with different gas molecules is crucial when ZIF-8 is used in gas separation.

Barrier to Migration of the Intrinsic Defects in Silicon in Different Charged System Using First-principles Calculations

2005 ◽  
Vol 864 ◽  
Author(s):  
Jinyu Zhang
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Diffusion Behavior ◽  
Generalized Gradient Approximation ◽  
Charged System ◽  
And Diffusion

AbstractUsing density functional theory (DFT) calculations within the generalized gradient approximation (GGA), we have investigated the structure, energies and diffusion behavior of Si defects including interstitial, vacancy, FFCD and divacancy in various charged states.

Diffusion of Fluorine-Silicon Interstitial Complex in Crystalline Silicon

2005 ◽  
Vol 864 ◽  
Author(s):  
Scott A. Harrison ◽  
Thomas F. Edgar ◽  
Gyeong S. Hwang
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Charge State ◽  
First Principles ◽  
Density Functional ◽  
Positive Charge ◽  
Crystalline Silicon ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
And Diffusion

AbstractBased on first principles density functional theory calculations, we identify the structure and diffusion pathway for a fluorine-silicon interstitial complex (F-Sii). We find the F-Sii complex to be most stable in the singly positive charge state at all Fermi leVels. At mid-gap, the complex is found to have a binding energy of 1.08 eV relative to bond-centered F+ and (110)-split Sii. We find the F-Sii complex has an overall migration barrier of 0.76 eV, which suggests that this complex may play an important role in fluorine diffusion. Our results should lead to more accurate models that describe the behavior of fluorine co-implants crystalline silicon.

Hägg carbide surfaces induced Pt morphological changes: a theoretical insight

2016 ◽  
Vol 6 (17) ◽  
pp. 6726-6738 ◽  
Author(s):  
Yurong He ◽  
Peng Zhao ◽  
Wenping Guo ◽  
Yong Yang ◽  
Chun-Fang Huo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Morphological Changes ◽  
Fischer Tropsch ◽  
Functional Theory ◽  
Diffusion Behavior ◽  
Spin Polarized ◽  
And Diffusion ◽  
Theoretical Insight

Comprehensive spin-polarized density functional theory (DFT) combined with ab initio molecular dynamic (AIMD) simulations have been performed to explore the structures, energies, and diffusion behavior of platinum on Fe5C2 surfaces with importance in Fischer–Tropsch (F–T) catalysis.

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