Adsorption of Te on Ge(001): Density-functional calculations

Çakmak, M.; Srivastava, G. P.; Ellialtıoğlu, Şinasi

doi:10.1103/physrevb.67.205314

Cited by 5 publications

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References 34 publications

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“…To investigate the relative thermodynamic stability of the two adsorption phases which share different stoichiometries due to the different concentrations of H, one can examine the surface formation energy of each system [22].…”

Section: Resultsmentioning

confidence: 99%

Hydrogen adsorption, dissociation and diffusion on the α-U(001) surface

Nie¹,

Xiao²,

Zu³

et al. 2008

J. Phys.: Condens. Matter

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First-principles pseudopotential plane-wave calculations based on density functional theory and the generalized-gradient approximation have been used to study the adsorption, dissociation, and diffusion of hydrogen on the α-U(001) surface. Weak molecular chemisorption was observed for H 2 approaching with its molecular axis parallel to the surface. The optimization of the adsorption geometries on the threefold hollow sites yields final configurations with H 2 molecules moving towards the top site at both coverages considered, 0.25 and 0.5 monolayers. A low dissociation barrier of 0.081 eV was determined for H 2 dissociated from the onefold top site with the H atoms falling into the two adjacent threefold hollow sites. The analysis of the density of states along the dissociation paths shows that the hybridization of U 5f and H 1s states only occurs when the H 2 molecule is dissociated.

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Section: Resultsmentioning

confidence: 99%