Density functional theory for hydrogen storage materials: successes and opportunities
β Scribed by Hector Jr, L G; Herbst, J F
- Book ID
- 118135925
- Publisher
- Institute of Physics
- Year
- 2008
- Tongue
- English
- Weight
- 691 KB
- Volume
- 20
- Category
- Article
- ISSN
- 0953-8984
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π SIMILAR VOLUMES
Although our microscopic view of solids is still evolving, for a large class of materials one can construct a useful first principles or ''standard model'' of solids which is sufficiently robust to explain and predict many physical properties. Both electronic and structural properties can be studied
## Abstract The ability of neutral and cationic B__~x~__Li__~y~__ (__x__ = 2β6; __y__ = 1, 2) systems as effective hydrogenβtrapping materials are investigated at the MP2 level of theory using the 6β311+G(d, p) basis set. The different conceptual DFTβbased global and local reactivity descriptors an