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Hot surface activation of molecular complexes
Version 4 2017-10-14, 16:31
Version 3 2017-10-14, 16:21
Version 2 2017-10-14, 16:01
Version 1 2016-07-11, 01:16
journal contribution
posted on 2017-10-14, 16:31 authored by gloria tabacchigloria tabacchi, Ettore Fois, Eugenio Tondello, Davide Barreca, Alberto GasparottoDescription of the content:
1)Green open access version (author version) of the paper:
"“Hot” Surface Activation of Molecular Complexes: Insight from Modeling Studies", published in: Angewandte Chemie International Edition, 2010, 49: 1944–1948, doi:10.1002/anie.200907312
Which should be cited to refer this work.
Link to the paper at publisher site:
http://dx.doi.org/10.1002/anie.200907312
Abstract of the paper:
Theoretical modeling of the first activation stages of a Cu complex on top of a heated surface (750 K) revealed two mobility regimes, a slow diffusion over the surface and a fast rolling motion accompanied by significant temperature-induced bonds oscillations. This study enables a deeper insight into high-temperature molecular activation processes on oxide surfaces.2) pictures of the table of content and frontispiece
Further material (a poster, two movies, summary/explanation of the paper) is available at the links below.
Funding
MIUR-PRIN-2007 project “Microscopic features of chemical reactivity”, CNR-INSTM PROMO and CARIPARO Foundation within the project “Multi-layer optical devices based on inorganic and hybrid materials by innovative synthetic strategies”
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Categories
- Inorganic materials (incl. nanomaterials)
- Macromolecular materials
- Structure and dynamics of materials
- Catalysis and mechanisms of reactions
- Other chemical sciences not elsewhere classified
- Chemical thermodynamics and energetics
- Colloid and surface chemistry
- Computational chemistry
- Macromolecular and materials chemistry not elsewhere classified
- Atomic and molecular physics
- Nanochemistry
- Supramolecular chemistry
- Physical properties of materials
- Physical chemistry not elsewhere classified
- Theoretical quantum chemistry
- Solid state chemistry
- Theoretical and computational chemistry not elsewhere classified
- Theory and design of materials
- Transition metal chemistry
- Transport properties and non-equilibrium processes
- Condensed matter characterisation technique development
- Complex physical systems
- Applications in physical sciences
- Condensed matter modelling and density functional theory
- Condensed matter physics not elsewhere classified
- Other physical sciences not elsewhere classified
- Structural properties of condensed matter
- Surface properties of condensed matter
- Nanomaterials
- Nanotechnology not elsewhere classified
- Nanoscale characterisation
- Nanofabrication, growth and self assembly
Keywords
chemical vapor deposition growthchemical vapor deposition processeschemical vapor depositionCVDhigh temperature conditionssurface sciencesurface chemistrymaterials sciencetransition metal oxidesnanomaterials synthesisMolecular Reaction Mechanismsactivation mechanismssurface adsorptionchemisorptionphysisorptioncopper oxidesCu2+CuOnanostructuresnanostructure fabrication processesdensity functional theorymodeling and simulationscomputational modelsfirst principles molecular dynamicsthermal activationthermal energyvibrational excitationscatalysismodeling approachesnanosciencenanocompositescopper oxide layerdecomposition mechanismsprecursormolecular sourcediketonatesdiaminefragmentationsurface activationdensity functional calculationsdiffusiondiffusional motionChemical Characterisation of MaterialsCatalysis and Mechanisms of ReactionsChemical Sciences not elsewhere classifiedChemical Thermodynamics and EnergeticsColloid and Surface ChemistryComputational ChemistryMacromolecular and Materials Chemistry not elsewhere classifiedMolecular PhysicsNanochemistry and Supramolecular ChemistryPhysical Chemistry of MaterialsPhysical Chemistry not elsewhere classifiedQuantum ChemistrySolid State ChemistrySupramolecular ChemistrySynthesis of MaterialsTheoretical and Computational Chemistry not elsewhere classifiedTheory and Design of MaterialsTransition Metal ChemistryTransport Properties and Non-equilibrium ProcessesCondensed Matter Characterisation Technique DevelopmentComplex Physical SystemsComputational PhysicsCondensed Matter Modelling and Density Functional TheoryCondensed Matter PhysicsCondensed Matter Physics not elsewhere classifiedPhysical Sciences not elsewhere classifiedSurfaces and Structural Properties of Condensed MatterNanomaterialsNanotechnology not elsewhere classifiedNanoscale CharacterisationNanofabrication, Growth and Self Assembly
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