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Numerical investigation of the elastic scattering of hydrogen (isotopes) and helium at graphite (0001) surfaces at beam energies of 1 to 4 eV using a split-step Fourier method

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8th Congress on Electronic Structure: Principles and Applications (ESPA 2012)

Part of the book series: Highlights in Theoretical Chemistry ((HITC,volume 5))

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Abstract

We report simulations of the elastic scattering of atomic hydrogen isotopes and helium beams from graphite (0001) surfaces in an energy range of 1–4 eV. To this aim, we numerically solve a time-dependent Schrö- dinger equation using a split-step Fourier method. The hydrogen- and helium-graphite potentials are derived from density functional theory calculations using a cluster model for the graphite surface. We observe that the elastic interaction of tritium and helium with graphite differs fundamentally. Whereas the wave packets in the helium beam are directed to the centers of the aromatic cycles constituting the hexagonal graphite lattice, they are directed toward the rings in case of the hydrogen beams. These observations emphasize the importance of swift chemical sputtering for the chemical erosion of graphite and provide a fundamental justification of the graphite peeling mechanism observed in molecular dynamics studies. Our investigations imply that wave packet studies, complementary to classical atomistic molecular dynamics simulations open another angle to the microscopic view on the physics underlying the sputtering of graphite exposed to hot plasma.

Published as part of the special collection of articles derived from the 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012).

Electronic supplementary material The online version of this article (doi:10.1007/s00214-013-1337-9) contains supplementary material, which is available to authorized users.

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Authors and Affiliations

  1. Institute for Ion Physics and Applied Physics, Innsbruck University, Technikerstrasse 25, 6020, Innsbruck, Austria

    Stefan E. Huber & Michael Probst

  2. Department of Mathematics, Innsbruck University, Technikerstrasse 13, 6020, Innsbruck, Austria

    Tobias Hell & Alexander Ostermann

Authors
  1. Stefan E. Huber
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  2. Tobias Hell
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  3. Michael Probst
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  4. Alexander Ostermann
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Corresponding authors

Correspondence to Stefan E. Huber or Michael Probst .

Editor information

Editors and Affiliations

  1. Facultat de Química Dept. de Química Física & IQTCUB, Universitat de Barcelona, Barcelona, Spain

    Juan J. Novoa

  2. SRSMC, Theoret. Chemistry and Biochem. Group, University of Lorraine, Vandoeuvre-les-Nancy, France

    Manuel F. Ruiz López

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Huber, S.E., Hell, T., Probst, M., Ostermann, A. (2014). Numerical investigation of the elastic scattering of hydrogen (isotopes) and helium at graphite (0001) surfaces at beam energies of 1 to 4 eV using a split-step Fourier method. In: Novoa, J., Ruiz López, M. (eds) 8th Congress on Electronic Structure: Principles and Applications (ESPA 2012). Highlights in Theoretical Chemistry, vol 5. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-41272-1_21

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