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Issue 29, 2012
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The hydrogen trapping potential of some Li-doped star-like clusters and super-alkali systems

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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.

Graphical abstract: The hydrogen trapping potential of some Li-doped star-like clusters and super-alkali systems

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Publication details

The article was received on 13 Mar 2012, accepted on 07 Jun 2012 and first published on 08 Jun 2012


Article type: Paper
DOI: 10.1039/C2CP40794A
Phys. Chem. Chem. Phys., 2012,14, 10345-10350

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    The hydrogen trapping potential of some Li-doped star-like clusters and super-alkali systems

    S. Pan, G. Merino and P. K. Chattaraj, Phys. Chem. Chem. Phys., 2012, 14, 10345
    DOI: 10.1039/C2CP40794A

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