Ab initio study of lithium-doped graphane for hydrogen storage
β Scribed by Hussain, Tanveer; Pathak, Biswarup; Adit Maark, Tuhina; Moyses Araujo, Carlos; Scheicher, Ralph H.; Ahuja, Rajeev
- Book ID
- 120067032
- Publisher
- EDP Sciences
- Year
- 2011
- Tongue
- English
- Weight
- 593 KB
- Volume
- 96
- Category
- Article
- ISSN
- 0295-5075
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π SIMILAR VOLUMES
An ab initio study within the density functional theory of the recently described reversible hydrogen storage reaction Mg(NH 2 ) 2 + 2LiH β Li 2 Mg(NH) 2 + 2H 2 has been conducted. The electronic structure, structural parameters, vibrational spectra, and enthalpies of formation of all the reactants
## Abstract The lowestβenergy structures and electronic properties of the BLi__~n~__ (__n__ = 1β7) clusters are reported using the B3LYP, MP2, and CCSD(T) methods with the augβccβpVDZ basis set. Though the results at the B3LYP level agree well with those at the CCSD(T) level, the MP2 method is rath