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26 April 2024 |
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Article overview
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Bonding, structures, and band gap closure of hydrogen at high pressures | | Alexander F. Goncharov
; John S. Tse
; Hui Wang
; Jianjun Yang
; Viktor V. Struzhkin
; Ross T. Howie
; Eugene Gregoryanz
; | | Date: |
18 Sep 2012 | | Abstract: | We have studied dense hydrogen and deuterium experimentally up to 320 GPa and
using ab initio molecular dynamic (MD) simulations up to 370 GPa between 250
and 300 K. Raman and optical absorption spectra show significant anharmonic and
quantum effects in mixed atomic and molecular dense phase IV of hydrogen. In
agreement with these observations, ab initio MD simulations near 300 K show
extremely large atomic motions, which include molecular rotations, hopping and
even pair fluctuations suggesting that phase IV may not have a well-defined
crystalline structure. The structurally diverse layers (molecular and
graphene-like) are strongly coupled thus opening an indirect band gap;
moreover, at 300 GPa we find fast synchronized intralayer structural
fluctuations. At 370 GPa the mixed structure collapses to form a metallic
molecular Cmca-4 phase, which exhibit a new interstitial valence charge bonding
scheme. | | Source: | arXiv, 1209.3895 | | Services: | Forum | Review | PDF | Favorites | |
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