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Hot surface activation of molecular complexes

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journal contribution
posted on 2017-10-14, 16:31 authored by gloria tabacchigloria tabacchi, Ettore Fois, Eugenio Tondello, Davide Barreca, Alberto Gasparotto
Description 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:

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. 


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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    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