| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Van Santen, Rutger
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (16/16 displayed)
- 2011DFT studies of hydrogen storage properties of Mg0.75Ti0.25citations
- 2010Nanostructures of Mg0.65Ti0.35Dx studied with X-ray diffraction, neutron diffraction and magic-angle-spinning 2H NMR spectroscopycitations
- 2010Reactivity and selectivity of heterogenized homogeneous catalysts: insights from molecular simulationscitations
- 2009Nanorod calculations on body-centered cubic iron : a method for estimation of size-dependent surface energies of metal nanocrystalscitations
- 2008CO Dissociation on the Ru(1121) Surfacecitations
- 2007Enantioselectivity of immobilized Mn-salen complexes : a computational studycitations
- 2007An efficient hybrid, nanostructured, epoxidation catalyst: titanium silsesquioxane-polystyrene copolymer supported on SBA-15citations
- 2006Characterization and reactivity of Ga+ and GaO+ cations in zeolite ZSM-5citations
- 2003Characterization of Ga/HZSM-5 and Ga/HMOR synthesized by chemical vapor deposition of trimethylgalliumcitations
- 2002Synthesis and characterization of microporous Fe-Si-O materials with tailored iron content from silsesquioxane precursorscitations
- 2002PEG-mediated silica pore formation monitored in situ by USAXS and SAXS: Systems with properties resembling diatomaceous silicacitations
- 2002Synthesis and characterisation of microporous bimetallic Fe-Cr-Si-O materials derived from silsesquioxane precursorscitations
- 2001Microporous Mg-Si-O and Al-Si-O Materials Derived from Metal Silsesquioxanescitations
- 2001Synthesis, structural characterization, and transmetalation reactions of a tetranuclear magnesium silsesquioxane complexcitations
- 2001Intermediate species and reaction pathways for the oxidation of ammonia on powdered catalystscitations
- 2000Characterization of the microporosity of chromia- and titania-pillared montmorillonites differing in pillar density. I. Adsorption of nitrogencitations
Places of action
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article
Nanorod calculations on body-centered cubic iron : a method for estimation of size-dependent surface energies of metal nanocrystals
Abstract
Density functional theory calculations on various Fe nanorod morphologies were performed. The resulting excess energies of low coordinated ridge atoms increased with decreasing coordination number. It was found that the square root dependence of excess energy on coordination number is a good first estimate, but that Fe excess energies scale with the coordination number to the power of 0.82 after including surface energy corrections. A simple general model for the size-dependent surface energy of metal nanocrystals has also been derived. Using this model with the obtained parameters for iron showed that the average surface energy of various Fe nanocrystals per surface atom increases as the size of the nanocrystals decreases. On the other hand, the average surface energy normalized with respect to the surface area increased only slightly with a decrease in size.