Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 116, Issue 16, Pages 9221-9226Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp301596v
Keywords
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Funding
- National Natural Science Foundation of China [11025418, 91022029]
- China 973 Program [2011CB808200]
- Changjiang Scholar and Innovative Research Team in University [IRT1132]
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The high-pressure phases of solid hydrogen are of fundamental interest and relevant to the interior of giant planets; however, knowledge of these phases is far from complete. Particle swarm optimization (PSO) techniques were applied to a structural search, yielding hitherto unexpected high-pressure phases of solid hydrogen at pressures up to 5 TPa. An exotic quasi-molecular mC24 structure (space group C2/c, stable at 0.47-0.59 TPa) with two types of intramolecular bonds was predicted, providing a deeper understanding of molecular dissociation in solid hydrogen, which has been a mystery for decades. We further predicted the existence of two atomic phases: (i) the oC12 structure (space group Cmcm, stable at >2.1 TPa), consisting of planar H-3 clusters, and (ii) the cI16 structure, previously observed in lithium and sodium, stable above 3.5 TPa upon consideration of the zero-point energy. This work clearly revised the known zero-temperature and high-pressure (>0.47 TPa) phase diagram for solid hydrogen and has implications for the constituent structures of giant planets.
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