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A comparative study of CO adsorption on flat, stepped and kinked Au surfaces using density functional theory
F. Mehmood, A. Kara, T. S. Rahman +1
Our ab initio calculations of CO adsorption energies on low miller index (111), (100), stepped (211), and kinked (532) gold surfaces show a strong dependence on local coordination…
C and S induces changes in the electronic and geometric structure of Pd(533) and Pd(320)
Faisal Mehmood, Sergey Stolbov, Talat S. Rahman
We have performed ab initio electronic structure calculations of C and S adsorption on two vicinal surfaces of Pd with different terrace geometry and width. We find both adsorbates…
First principles study of the electronic and geometric structure of Cu(532)
Faisal Mehmood, Abdelkader Kara, Talat S. Rahman
Using density functional theory with the generalized gradient approximation and ultra-soft pseudo-potentials, we have calculated structural relaxations of the Cu(532) surface which…