A comparative study of density functional models to estimate molecular atomization energies

1990 ◽  
Vol 93 (4) ◽  
pp. 2591-2602 ◽  
Author(s):  
Enrico Clementi ◽  
Subhas J. Chakravorty
Keyword(s):  
Comparative Study ◽  
Density Functional ◽  
Functional Models

scholarly journals A Comparative Study of Oxygen and Hydrogen Adsorption on Strained and Alloy-Supported Pt(111) Monolayers

2021 ◽  
Vol 7 (7) ◽  
pp. 101
Author(s):  
Ian Shuttleworth
Keyword(s):  
Comparative Study ◽  
Density Functional ◽  
Hydrogen Adsorption ◽  
Binding Energies ◽  
High Symmetry ◽  
Density Functionals ◽  
Functional Theory ◽  
Ligand Effects ◽  
Ferromagnetic Alloys ◽  
Depth Study

A comparative study of the unreacted and reacted uniaxially strained Pt(111) and the layered (111)-Pt/Ni/Pt3Ni and (111)-Pt/Ni/PtNi3 surfaces has been performed using density functional theory (DFT). An in-depth study of the unreacted surfaces has been performed to evaluate the importance of geometric, magnetic and ligand effects in determining the reactivity of these different Pt surfaces. An analysis of the binding energies of oxygen and hydrogen over the high-symmetry binding positions of all surfaces has been performed. The study has shown that O and H tend to bind more strongly to the (111)-Pt/Ni/Pt3Ni surface and less strongly to the (111)-Pt/Ni/PtNi3 surface compared to binding on the equivalently strained Pt(111) surfaces. Changes in the surface magnetisation of the surfaces overlaying the ferromagnetic alloys during adsorption are discussed, as well as the behaviour of the d-band centre across all surfaces, to evaluate the potential mechanisms for these differences in binding. An accompanying comparison of the accessible density functionals has been included to estimate the error in the computational binding energies.

A comparative study of structural, electronic and optical properties based on metal-doped methylammonium lead halidesviafirst-principles calculations

2019 ◽  
Vol 43 (24) ◽  
pp. 9453-9457 ◽  
Author(s):  
Diwen Liu ◽  
Huijuan Jing ◽  
Rongjian Sa ◽  
Kechen Wu
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Solar Cells ◽  
Comparative Study ◽  
Density Functional ◽  
Perovskite Solar Cells ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Metal Doped

To reduce the toxicity of Pb in perovskite solar cells, the structural stabilities, and electronic and optical properties of the mixed perovskites MAPb0.75B0.25I3(B = Mg, Ca, Sr, and Ba) were predicted using density functional theory.

A Comparative Study of Structural, Acidic and Hydrophilic Properties of Sn−BEA with Ti−BEA Using Periodic Density Functional Theory

2008 ◽  
Vol 112 (9) ◽  
pp. 2573-2579 ◽  
Author(s):  
Sharan Shetty ◽  
Bhakti S. Kulkarni ◽  
Dilip G. Kanhere ◽  
Annick Goursot ◽  
Sourav Pal
Keyword(s):  
Density Functional Theory ◽  
Comparative Study ◽  
Density Functional ◽  
Functional Theory
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