Dynamics of deuterium retention and sputtering of Li-C-O surfaces

Predrag S. Krstic, Jean Paul Allain, Alain Allouche, Jacek Jakowski, Jonny Dadras, Chase N. Taylor, Zhangcan Yang, Keiji Morokuma, Satoshi Maeda

Research output: Contribution to journalArticlepeer-review


Chemistry as well as sputtering and reflection dynamics of lithiated carbon material, bombarded by slow hydrogen atoms are studied. We present a realistic method for computational simulation of the dynamics of the polar Li-C-O-H material dynamics. It is based on an approximate, semi-empirical quantum mechanics of electrons and classical mechanics of nuclei. Results are validated qualitatively by comparison with experiments and with a first principle DFT computations. In particular, we explain observed details of the hydrogen bonding chemistry in lithiated carbon, showing that incoming hydrogen interacts preferably with Li-C rather than C structures.

Original languageEnglish (US)
Pages (from-to)1732-1736
Number of pages5
JournalFusion Engineering and Design
Issue number10
StatePublished - Oct 2012
Externally publishedYes


  • Dynamics
  • Fusion
  • Hydrogen retention
  • Lithiated carbon
  • Quantum-mechanical
  • Reflection
  • Sputtering

ASJC Scopus subject areas

  • Civil and Structural Engineering
  • Nuclear Energy and Engineering
  • General Materials Science
  • Mechanical Engineering


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