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http://dx.doi.org/10.1103/PhysRevLett.68.94 | DOI Listing |
ACS Appl Mater Interfaces
September 2014
Laboratory of Analysis and Architecture of Systems, Centre National de la Recherche Scientifique, 7 Avenue du Colonel Roche, F-31400 Toulouse, France.
The surface chemistry associated with the synthesis of energetic nanolaminates controls the formation of the critical interfacial layers that dominate the performances of nanothermites. For instance, the interaction of Al with CuO films or CuO with Al films needs to be understood to optimize Al/CuO nanolaminates. To that end, the chemical mechanisms occurring during early stages of molecular CuO adsorption onto crystalline Al(111) surfaces are investigated using density functional theory (DFT) calculations, leading to the systematic determination of their reaction enthalpies and associated activation energies.
View Article and Find Full Text PDFJ Chem Phys
April 2008
Research Institute for Technical Physics and Material Science, Konkoly Thege u. 29-33, H-1121 Budapest, Hungary.
During the course of atomic transport in a host material, impurity atoms need to surmount an energy barrier driven by thermodynamic bias or at ultralow temperatures by quantum tunneling. In the present article, we demonstrate using atomistic simulations that at ultralow temperature, transient interlayer atomic transport is also possible without tunneling when the Pt/Al(111) impurity/host system self-organizes itself spontaneously into an intermixed configuration. No such extremely fast athermal concerted process has been reported before at ultralow temperatures.
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