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

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arxiv 1105.6178 v1 pith:EHIMYEOY submitted 2011-05-31 physics.atm-clus

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

classification physics.atm-clus
keywords hydrogenassociatedbeendiagramfunctionalmaterialphasepossibility
verification ladder T0 review T1 audit T2 compute T3 formal T4 reserved
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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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