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Ab initio study of magnesium and magnesium hydride nanoclusters and nanocrystals: examining optimal structures and
Emmanuel N Koukaras1, Aristides D Zdetsis, Michael M Sigalas
1Molecular Engineering Laboratory, Department of Physics and §Department of Material Science, University of Patras, Patras 26500 GR, Greece. koukaras@physics.upatras.gr
Abstract:
On the basis of the attractive possibility of efficient hydrogen storage in light metal hydrides, we have examined a large variety of Mg(n)H(m) nanoclusters and (MgH(2))(n) nanocrystals (n = 2-216, m = 2-436) using high level coupled cluster, CCSD(T), ab initio methods, and judicially chosen density functional calculations of comparable quality and (near chemical) accuracy. Our calculated desorption energies as a function of size and percentage of hydrogen have pinpointed optimal regions of sizes and concentrations of hydrogen which are in full agreement with recent experimental findings. Furthermore, our results reproduce the experimental desorption energy of 75.5 kJ/mol for the infinite system with remarkable accuracy (76.5 ± 1.5 kJ/mol).
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