A (T-P) phase diagram of hydrogen storage on (N4C3H)6Li6 and the possibility of an associated new functional material

Details A (T-P) phase diagram of hydrogen storage on (N4C3H)6Li6 and the possibility of an associated new functional material A (T-P) phase diagram of hydrogen storage on (N4C3H)6Li6 and the possibility of an associated new functional material

2011-05-31

arxiv.org/abs/1105.6178v1

Physics

Atomic and Molecular Clusters

17 pages, 4 figures, 3 tables

Scientific paper

A temperature-pressure phase diagram has been generated through the study of
hydrogen adsorption on the (N_4 C_3 H)_6Li_6 cluster at the B3LYP/6-31G(d)
level of theory. Possibility of hydrogen storage in an associated 3D functional
material has been also explored.

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