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“Hot” Surface Activation of Molecular Complexes: Insight from Modeling Studies
Author(s) -
Fois Ettore,
Tabacchi Gloria,
Barreca Davide,
Gasparotto Alberto,
Tondello Eugenio
Publication year - 2010
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200907312
Subject(s) - molecular dynamics , activation barrier , surface (topology) , materials science , chemical physics , activation energy , diffusion , surface diffusion , chemistry , thermodynamics , computational chemistry , physics , geometry , density functional theory , mathematics , adsorption
Rock‐and‐roll over hot floors : Theoretical modeling of the first activation stages of a Cu complex (see picture) on top of a heated surface (750 K) revealed two mobility regimes, a slow “bump‐and‐rock” diffusion over the surface and a fast “roll‐and‐go” motion accompanied by significant temperature‐induced bond oscillations. This study enables a deeper insight into “hot” surface molecular activation processes.