کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
271575 504997 2012 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Dynamics of deuterium retention and sputtering of Li–C–O surfaces
موضوعات مرتبط
مهندسی و علوم پایه مهندسی انرژی مهندسی انرژی و فناوری های برق
پیش نمایش صفحه اول مقاله
Dynamics of deuterium retention and sputtering of Li–C–O surfaces
چکیده انگلیسی

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.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Fusion Engineering and Design - Volume 87, Issue 10, October 2012, Pages 1732–1736
نویسندگان
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