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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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Akola, Jaakko
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (21/21 displayed)
- 2024Deposited PtGe clusters as active and durable catalysts for CO oxidationcitations
- 2024Graphite nucleation on (Al, Si, Mg)-nitrides : Elucidating the chemical interactions and turbostratic structures in spheroidal graphite cast ironscitations
- 2024Graphite nucleation on (Al, Si, Mg)-nitridescitations
- 2023Machine-learned model Hamiltonian and strength of spin-orbit interaction in strained Mg2X (X = Si, Ge, Sn, Pb)citations
- 2022Machine-learned model Hamiltonian and strength of spin-orbit interaction in strained Mg2X (X = Si, Ge, Sn, Pb)citations
- 2021Comparison of optical response from DFT random phase approximation and a low-energy effective modelcitations
- 2021Comparison of optical response from DFT random phase approximation and a low-energy effective model : Strained phosphorenecitations
- 2020Density functional simulations of pressurized Mg-Zn and Al-Zn alloyscitations
- 2020Strain-engineered widely tunable perfect absorption angle in black phosphorus from first principlescitations
- 2020Synergistic Computational-Experimental Discovery of Highly Selective PtCu Nanocluster Catalysts for Acetylene Semihydrogenationcitations
- 2020Atomistic simulations of early stage clusters in AlMg alloyscitations
- 2019Highly ductile amorphous oxide at room temperature and high strain ratecitations
- 2019Highly ductile amorphous oxide at room temperature and high strain ratecitations
- 2019Ultrahigh-pressure form of Si O2 glass with dense pyrite-type crystalline homologycitations
- 2019Atomistic simulations of early stage clusters in Al–Mg alloyscitations
- 2018Atomistic simulations of early stage clusters in AlMg alloyscitations
- 2016Tuning electronic properties of graphene heterostructures by amorphous-to-crystalline phase transitionscitations
- 2015Structure of amorphous Ag/Ge/S alloys: experimentally constrained density functional studycitations
- 2015The Prototype Phase Change Material Ge2Sb2Te5citations
- 2003Close packing of clusterscitations
- 2001Metallic evolution of small magnesium clusters
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article
Close packing of clusters
Abstract
<p>The lowest-energy configurations of close-packed clusters up to N=110 atoms with stacking faults are studied using the Monte Carlo method with a Metropolis algorithm. Two types of contact interactions, a pair-potential and a many-atom interaction, are used. Enhanced stability is shown for N=12, 26, 38, 50, 59, 61, 68, 75, 79, 86, 100, and 102, of which only the sizes 38, 75, 79, 86, and 102 are pure fcc clusters, the others having stacking faults. A connection between the model potential and density functional calculations is studied in the case of Al-100. The density functional calculations are consistent with the experimental fact that there exist epitaxially grown fcc clusters starting from relatively small cluster sizes. Calculations also show that several other close-packed motifs exist with comparable total energies.</p>