期刊
SCIENTIFIC REPORTS
卷 4, 期 -, 页码 -出版社
NATURE PUBLISHING GROUP
DOI: 10.1038/srep06968
关键词
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资金
- National Basic Research Program of China [2011CB808200]
- Program for Changjiang Scholars and Innovative Research Team in University [IRT1132]
- National Natural Science Foundation of China [51032001, 11204100, 11074090, 10979001, 51025206, 11104102]
- National Found for Fostering Talents of basic Science [J1103202]
- Specialized Research Fund for the Doctoral Program of Higher Education [20120061120008, 20110061120007]
- China Postdoctoral Science Foundation [2012M511326, 2013T60314]
The high pressure structures, metallization, and superconductivity of recently synthesized H-2-containing compounds (H2S)(2)H-2 are elucidated by ab initio calculations. The ordered crystal structure with P1 symmetry is determined, supported by the good agreement between theoretical and experimental X-ray diffraction data, equation of states, and Raman spectra. The Cccm structure is favorable with partial hydrogen bond symmetrization above 37 GPa. Upon further compression, H-2 molecules disappear and two intriguing metallic structures with R3m and Im-3m symmetries are reconstructive above 111 and 180 GPa, respectively. The predicted metallization pressure is 111 GPa, which is approximately one-third of the currently suggested metallization pressure of bulk molecular hydrogen. Application of the Allen-Dynes-modified McMillan equation for the Im-3m structure yields high T-c values of 191 K to 204 K at 200 GPa, which is among the highest values reported for H-2-rich van der Waals compounds and MH3 type hydride thus far.
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