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Dynamics of deuterium retention and sputtering of Li–C–O surfaces
- Source :
-
Fusion Engineering & Design . Oct2012, Vol. 87 Issue 10, p1732-1736. 5p. - Publication Year :
- 2012
-
Abstract
- Abstract: 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. [Copyright &y& Elsevier]
Details
- Language :
- English
- ISSN :
- 09203796
- Volume :
- 87
- Issue :
- 10
- Database :
- Academic Search Index
- Journal :
- Fusion Engineering & Design
- Publication Type :
- Academic Journal
- Accession number :
- 82063570
- Full Text :
- https://doi.org/10.1016/j.fusengdes.2011.07.009