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Molecular dynamics simulation of manipulation of metallic nanoclusters on stepped surfaces
, Article Central European Journal of Physics ; Volume 9, Issue 2 , 2011 , pp 454-465 ; 1644-3608 ; Meghdari, A. (Ali) ; Jalili, N. (Nader) ; Amiri, F. (Farshid) ; Sharif University of Technology
Abstract
Molecular dynamics simulations are carried out to investigate the manipulation of metallic clusters on stepped surfaces. Five surface forms are considered in the simulations. The system parts are made of pure transition metals and Sutton-Chen many-body potential is used as interatomic potential. The conditions which are subjected to change in the tests include: materials used for particles and substrate, and surface step conditions. In addition to qualitative observations, two criteria which represent the particle deformation and substrate abrasion are utilized as evaluation tools and are computed for each case. Simulation results show the effect of the aforementioned working conditions on...
Molecular dynamics simulation of manipulation of metallic nanoclusters on stepped surfaces
, Article Central European Journal of Physics ; Volume 9, Issue 2 , 2011 , Pages 454-465 ; 18951082 (ISSN) ; Meghdari, A ; Jalili, N ; Amiri, F ; Sharif University of Technology
Abstract
Molecular dynamics simulations are carried out to investigate the manipulation of metallic clusters on stepped surfaces. Five surface forms are considered in the simulations. The system parts are made of pure transition metals and Sutton-Chen many-body potential is used as interatomic potential. The conditions which are subjected to change in the tests include: materials used for particles and substrate, and surface step conditions. In addition to qualitative observations, two criteria which represent the particle deformation and substrate abrasion are utilized as evaluation tools and are computed for each case. Simulation results show the effect of the aforementioned working conditions on...
A strategy for single-step elaboration of V2O 5-grafted TiO2 nanostructured photocatalysts with evenly distributed pores
, Article Journal of Alloys and Compounds ; Volume 509, Issue 21 , 2011 , Pages 6236-6241 ; 09258388 (ISSN) ; Molaei, R ; Moshfegh, A. Z ; Golestani-Fard, F ; Sharif University of Technology
2011
Abstract
V2O5-TiO2 nanostructured porous layers were grown through micro arc oxidation of titanium in vanadate containing electrolytes. This study sheds light on the effect of the electric current type on the photocatalytic performance of the layers. Surface morphology of the layers was investigated by SEM. The results revealed a porous structure with a pores size of 30-180 nm depending on the frequency and the duty cycle. A uniform porous structure was obtained under the pulse-DC regime. Topographical investigations revealed a rough surface which is favorable for catalytic applications. Our XRD and XPS results showed that the layers consisted of anatase, rutile, and vanadium oxide phases whose...