Solvation of potassium cation in helium clusters: Density functional theory versus pairwise method

2021 ◽  
Vol 106 ◽  
pp. 107912
Author(s):  
Maha Laajimi ◽  
Houcine Ghalla ◽  
Safa Mtiri
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Potassium Cation ◽  
Functional Theory ◽  
Helium Clusters ◽  
Theory Versus

scholarly journals The effect of helium nano-bubbles on the structures stability and electronic properties of palladium tritides: a density functional theory study

2014 ◽  
Vol 470 (2171) ◽  
pp. 20140357 ◽  
Author(s):  
N. K. Das ◽  
K. Rigby ◽  
N. H. de Leeuw
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Perfect Lattice ◽  
Helium Atoms ◽  
Helium Clusters ◽  
Octahedral Sites ◽  
Metal Atoms

Density functional theory calculations have been used to study the incorporation of helium in perfect and defect-containing palladium tritides, where we have calculated the energetics of incorporation and the migration behaviour. Helium atoms preferably occupy the octahedral interstitial and substitutional sites in the perfect and Pd vacancy-containing tritides, respectively. The energetics reveal that helium clusters can form in the lattice, which displace the Pd metal atoms. The defective lattice shows less expansion compared with the perfect lattice, which can accommodate the helium less easily. The path from octahedral–tetrahedral–octahedral sites is the lowest energy pathway for helium diffusion, and the energetics indicate that the helium generated from tritium decay can accumulate in or near the octahedral sites. Density of states analyses shows the hybridization between palladium d and tritium s orbitals and repulsion between palladium d and helium s orbitals, which can distort the lattice as a result of generating localized stress.

Comparison of the Structure and Stability of New α-Diimine Complexes of Copper(I) and Silver(I): Density Functional Theory versus Experimental

2010 ◽  
Vol 49 (19) ◽  
pp. 8699-8708 ◽  
Author(s):  
Vitor Rosa ◽  
Carla I. M. Santos ◽  
Richard Welter ◽  
Gabriel Aullón ◽  
Carlos Lodeiro ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Structure And Stability ◽  
Theory Versus ◽  
Diimine Complexes
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