کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
271575 | 504997 | 2012 | 5 صفحه PDF | دانلود رایگان |

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.
► Bonding of lithium with carbon, hydrogen and oxygen is mixed covalent and polar.
► We use approximate quantum-mechanical approach for slow Li-C-O-H dynamics.
► Presence of lithium in carbon increases retention of hydrogen in its neighborhood.
► The simulation findings are validated by the experiments.
Journal: Fusion Engineering and Design - Volume 87, Issue 10, October 2012, Pages 1732–1736