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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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Rabczuk, Timon
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (37/37 displayed)
- 2023Prediction of shear behavior of glass FRP bars-reinforced ultra-highperformance concrete I-shaped beams using machine learningcitations
- 2021An efficient optimization approach for designing machine learning models based on genetic algorithm
- 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
- 2019Computational Machine Learning Representation for the Flexoelectricity Effect in Truncated Pyramid Structures
- 2019Enhancement in hydrogen storage capacities of light metal functionalized Boron–Graphdiyne nanosheetscitations
- 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
- 2018Fracture Properties of Graphene-Coated Silicon for Photovoltaicscitations
- 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
- 2017Uncertainties propagation in metamodel-based probabilistic optimization of CNT/polymer composite structure using stochastic multi-scale modeling
- 2017Determiniation of shear modulus for double and multi-walled Carbon Nanotubes
- 2017A unified framework for stochastic predictions of Young's modulus of clay/epoxy nanocomposites (PCNs)
- 2017Graphene or h-BN paraffin composite structures for the thermal management of Li-ion batteries: A multiscale investigationcitations
- 2017Isogeometric analysis suitable trivariate NURBS representation of composite panels with a new offset algorithm
- 2017First-principles investigation of mechanical properties of silicene, germanene and stanenecitations
- 2017Uncertainty quantification for multiscale modeling of polymer nanocomposites with correlated parameters
- 2017A structural insight into mechanical strength of graphene-like carbon and carbon nitride networkscitations
- 2017Stochastic predictions of interfacial characteristic of polymeric nanocomposites (PNCs)
- 2017Load transfer of graphene/carbon nanotube/polyethylene hybrid nanocomposite by molecular dynamics simulation
- 2017Paraffin Nanocomposites for Heat Management of Lithium-Ion Batteries: A Computational Investigationcitations
- 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
- 2015Probabilistic multiconstraints optimization of cooling channels in ceramic matrix compositescitations
- 2014Load transfer of graphene/carbon nanotube/polyethylene hybrid nanocomposite by molecular dynamics simulations
- 2014Optimization of fiber distribution in fiber reinforced composite by using NURBS functions
- 2014Isogeometric analysis suitable trivariate NURBS representation of composite panels with a new offset algorithmcitations
- 2014Stochastic modelling of clay/epoxy nanocompositescitations
- 2014Load transfer of graphene/carbon nanotube/polyethylene hybrid nanocomposite by molecular dynamics simulationcitations
- 2014Load transfer of graphene/carbon nanotube/polyethylene hybrid nanocomposite by molecular dynamics simulationcitations
- 2014An integrated design-analysis framework for three dimensional composite panels
- 2013Optimization of elastic properties and weaving patterns of woven compositescitations
- 2010On three-dimensional modelling of crack growth using partition of unity methodscitations
- 2008A geometrically non-linear three-dimensional cohesive crack method for reinforced concrete structurescitations
- 2007A three-dimensional meshfree method for continuous multiple-crack initiation, propagation and junction in statics and dynamicscitations
Places of action
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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>