Density Functional Theory Calculations of Magnesium Hydride: A Comparison of Bulk and Nanoparticle Thermodynamics
Density functional theory calculations have been performed on a range of magnesium and magnesium hydride nanoclusters to examine the 1 bar desorption temperatures. The vibrational entropies and enthalpies are calculated for each cluster, within the harmonic approximation, which permits calculation o...
| Main Authors: | , , , |
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| Format: | Journal Article |
| Published: |
American Chemical Society
2012
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| Online Access: | http://pubs.acs.org/doi/abs/10.1021/jp306613t http://hdl.handle.net/20.500.11937/35096 |