Influence of alkane chain length on adsorption on an α-alumina surface by MD simulations



C. Turgut, S. Pandiyan, L. Mether, M. Belmahi, K. Nordlund, and P. Philipp


Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, vol. 352, pp. 206-209, 2015


Plasma surface techniques provide both an efficient and ecological tool for the functionalization of surfaces. Hence, a proper understanding of the plasma–surface interactions of precursors and radicals during the deposition process is of great importance. Especially during the initial deposition process, the deposition of molecules and fragments is difficult to investigate by experimental techniques and import insights can be obtained by molecular dynamics simulations. In this work, the reactive force field developed by the group of Kieffer at the University of Michigan was used to study the adsorption of single linear alkane chains on an α-alumina surface. The chain length was changed from 6 backbone carbon atoms to 16 carbon atoms, the deposition energy from 0.01 to 10 eV and the incidence angle from 0° to 60° with respect to the surface normal. Results show that the adsorption depends a lot on the ratio of deposition energy to alkane chain length and the incidence angle. More grazing incidence reduces the adsorption probability and a low ratio of energy to chain length increases it.



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