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A temperature-pressure phase diagram has been generated through the study ofhydrogen 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 functionalmaterial has been also explored.

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