Pan, Sudip ; Merino, Gabriel ; Chattaraj, Pratim K. (2012) The hydrogen trapping potential of some Li-doped star-like clusters and super-alkali systems Physical Chemistry Chemical Physics, 14 (29). p. 10345. ISSN 1463-9076
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Official URL: http://doi.org/10.1039/C2CP40794A
Related URL: http://dx.doi.org/10.1039/C2CP40794A
Abstract
Prompted by the stability of some lithium decorated star-like clusters and super-alkali systems, their hydrogen trapping potential is assessed at the M06/6-311+G(d,p) and the M052X/6-311+G(d) levels, respectively. The effect of an applied electric field is also analyzed. Most of these systems are found to have the potential to become effective hydrogen storage materials with high gravimetric weight percent owing to the charges on the Li centers. The presence of an external electric field improves the situation.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Royal Society of Chemistry |
| ID Code: | 133803 |
| Deposited On: | 30 Dec 2022 09:03 |
| Last Modified: | 30 Dec 2022 09:03 |
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