Density Functional Theory Calculations of Magnesium Hydride: A Comparison of Bulk and Nanoparticle Thermodynamics

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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...

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Bibliographic Details
Main Authors:	Buckley, A., Carter, Damien, Sheppard, Drew, Buckley, Craig
Format:	Journal Article
Published:	American Chemical Society 2012
Online Access:	http://pubs.acs.org/doi/abs/10.1021/jp306613t http://hdl.handle.net/20.500.11937/35096

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