| 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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Mortazavi, Bohayra
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (27/27 displayed)
- 2023First Theoretical Realization of a Stable Two-Dimensional Boron Fullerene Network
- 2023A Theoretical Investigation of the Structural, Electronic and Mechanical Properties of Pristine and Nitrogen-Terminated Carbon Nanoribbons Composed of 4–5–6–8-Membered Rings
- 2021Molecular Dynamics Modeling of Mechanical Properties of Polymer Nanocomposites Reinforced by C7N6 Nanosheetcitations
- 2021Molecular junctions enhancing thermal transport within graphene polymer nanocomposite: A molecular dynamics studycitations
- 2021A Multiscale Investigation on the Thermal Transport in Polydimethylsiloxane Nanocomposites: Graphene vs. Borophenecitations
- 2021A Multiscale Investigation on the Thermal Transport in Polydimethylsiloxane Nanocomposites: Graphene vs. Borophene
- 2019Enhancement in hydrogen storage capacities of light metal functionalized Boron–Graphdiyne nanosheetscitations
- 2019Aromatic molecular junctions between graphene sheets: a molecular dynamics screening for enhanced thermal conductancecitations
- 2019Two-Dimensional SiP, SiAs, GeP and GeAs as Promising Candidates for Photocatalytic Applicationscitations
- 2019Thermal bridging of graphene nanosheets via covalent molecular junctionscitations
- 2019Theoretical realization of two-dimensional M 3 (C 6 X 6 ) 2 (M = Co, Cr, Cu, Fe, Mn, Ni, Pd, Rh and X = O, S, Se) metal–organic frameworkscitations
- 2018First-principles investigation of Ag-, Co-, Cr-, Cu-, Fe-, Mn-, Ni-, Pd- and Rh-hexaaminobenzene 2D metal-organic frameworkscitations
- 2017Metamorphosis in carbon network: From penta-graphene to biphenylene under uniaxial tensioncitations
- 2017Thermal transport in polycrystalline MoS2
- 2017Graphene or h-BN paraffin composite structures for the thermal management of Li-ion batteries: A multiscale investigationcitations
- 2017First-principles investigation of mechanical properties of silicene, germanene and stanenecitations
- 2017A structural insight into mechanical strength of graphene-like carbon and carbon nitride networkscitations
- 2016Thermal conductivity of MoS2 polycrystalline nanomembranes
- 2016Borophene as an anode material for Ca, Mg, Na or Li ion storage: A first-principle studycitations
- 2016Mechanical responses of borophene sheets: a first-principles studycitations
- 2016Application of silicene, germanene and stanene for Na or Li ion storage: A theoretical investigationcitations
- 2015Mechanical properties and thermal conductivity of graphitic carbon nitride: A molecular dynamics studycitations
- 2014Mechanical properties of polycrystalline boron-nitride nanosheetscitations
- 2014Annealing effect on the thermal conductivity of thermoelectric ZnTe nanowirescitations
- 2014Multiscale modeling of thermal conductivity of polycrystalline graphene sheetscitations
- 2014Atomistic modeling of mechanical properties of polycrystalline graphenecitations
- 2013Multiscale modeling of thermal and mechanical properties of nanostructured materials and polymer nanocomposites ; Modélisation multi-échelles des propriétés thermiques et mécaniques des matériaux nanostructurés et des polymères nanocomposites.
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article
Theoretical realization of two-dimensional M 3 (C 6 X 6 ) 2 (M = Co, Cr, Cu, Fe, Mn, Ni, Pd, Rh and X = O, S, Se) metal–organic frameworks
Abstract
<p>Two-dimensional (2D) conductive metal–organic framework (MOF) lattices have recently gained remarkable attentions because of their outstanding application prospects. Most recently, Cu-hexahydroxybenzene MOF was for the time experimentally realized, through a kinetically controlled approach. Cu-HHB belongs to the family of conductive MOFs with a chemical formula of M<sub>3</sub>(C<sub>6</sub>X<sub>6</sub>)<sub>2</sub>(X = NH, O, S). Motivated by the recent experimental advance in the fabrication of Cu-HHB, we conducted extensive first-principles simulations to explore the thermal stability, mechanical properties and electronic characteristics of M<sub>3</sub>(C<sub>6</sub>X<sub>6</sub>)<sub>2</sub>(M = Co, Cr, Cu, Fe, Mn, Ni, Pd, Rh and X = O, S, Se) monolayers. First-principles results confirm that all considered 2D porous lattices are thermally stable at high temperatures over 1500 K. It was moreover found that these novel 2D structures can exhibit linear elasticity with considerable tensile strengths, revealing their suitability for practical applications in nanodevices. Depending on the metal and chalcogen atoms in M<sub>3</sub>(C<sub>6</sub>X<sub>6</sub>)<sub>2</sub>monolayers, they can yield various electronic and magnetic properties, such as; magnetic semiconducting, perfect half metallic, magnetic and nonmagnetic metallic behaviors. This work highlights the outstanding physics of M<sub>3</sub>(C<sub>6</sub>X<sub>6</sub>)<sub>2</sub>2D porous lattices and will hopefully help to expand this conductive MOF family, as promising candidates to design advanced energy storage/conversion, electronics and spintronics systems.</p>