Multiscale modeling of interaction of alane clusters on Al(111) surfaces: A reactive force field and infrared absorption spectroscopy approach

• Published in: The Journal of Chemical Physics
• Main Authors: Ojwang, J. G. O., Chaudhuri, Santanu, van Duin, Adri C. T., Chabal, Yves J., Veyan, Jean-Francois, van Santen, Rutger, Kramer, Gert Jan, Goddard, William A., III
• Format: Article in Journal/Newspaper
• Language: unknown
• Published: American Institute of Physics 2010
• Subjects: ab initio calculations; aluminium; etching; infrared spectra; molecular clusters; molecular dynamics method; molecular force constants; molecule-surface impact; Iceland
• Online Access: https://doi.org/10.1063/1.3302813

We have used reactive force field (ReaxFF) to investigate the mechanism of interaction of alanes on Al(111) surface. Our simulations show that, on the Al(111) surface, alanes oligomerize into larger alanes. In addition, from our simulations, adsorption of atomic hydrogen on Al(111) surface leads to...