Abstract
The phase stability, chemical bonding, and electronic structure ofMgH2 nanowires and possible low energy surfaces ofα-MgH2 thin films have been investigated using the ab initio projected augmented plane-wavemethod. Structural optimizations based on total energy calculations predicted that, for theα-MgH2 phase, the (101) surface is more stable among the possible low energy surfaces. Theelectronic structure study reveals that the nanowires also have nonmetallic charactersimilar to that of the bulk and thin film phases. Bonding analysis shows that the characterof chemical bonding in nanowires has been considerably changed compared with that inbulk phases. Similarly, the bond distances in the surfaces of nanowires are foundto be higher than in the bulk material, suggesting that it is possible to removehydrogen from the nanowires considerably more easily than from bulk crystals.
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