Geometries and binding energies of small beryllium clusters using various levels of approximations for exchange and correlation: a comparative study

1991 ◽  
Vol 18 (2) ◽  
pp. 171-174 ◽  
Author(s):  
B. K. Rao ◽  
S. N. Khanna ◽  
J. Meng ◽  
P. Jena
Keyword(s):  
Comparative Study ◽  
Binding Energies ◽  
Exchange And Correlation

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 first-principles comparative study of exchange and correlation potentials for ZnO

2013 ◽  
Vol 16 (4) ◽  
pp. 1162-1169 ◽  
Author(s):  
Ul Haq Bakhtiar ◽  
R. Ahmed ◽  
R. Khenata ◽  
M. Ahmed ◽  
R. Hussain
Keyword(s):  
Comparative Study ◽  
First Principles ◽  
Exchange And Correlation

A comparative study of , , and nuclei

1991 ◽  
Vol 69 (11) ◽  
pp. 1334-1337
Author(s):  
I. Mehrotra
Keyword(s):  
Comparative Study ◽  
Bound States ◽  
Binding Energies ◽  
Mass Motion ◽  
Coulomb Correction ◽  
Centre Of Mass

Binding energies of Λ, Λc, and Λb baryons in [Formula: see text], [Formula: see text], and [Formula: see text] are estimated taking into account the corrections due to the centre-of-mass motion and also the Coulomb correction in [Formula: see text]. Both these corrections turn out to be quite important. Just bound states for [Formula: see text], and [Formula: see text] are obtained for Λc–N and Λb–N interactions, which are weaker than the Λ–N interaction by nearly 55% and 30%, respectively.

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