Journal
PHYSICAL REVIEW LETTERS
Volume 105, Issue 21, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.105.215501
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Funding
- MEXT [20103005, 19310083]
- Grants-in-Aid for Scientific Research [19310083, 20103005] Funding Source: KAKEN
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The structure and dynamics of a recently discovered solid silane-hydrogen complex under high pressure are elucidated with first-principles molecular dynamics calculations. A structure with orientationally disordered silane and hydrogen with their centers of mass arranged in a distinctive manner are found. Natural bond orbital analysis reveals that perturbative donor-acceptor interactions between the two molecular species are enhanced by pressure. The experimentally observed anticorrelated pressure-frequency dependency is a consequence of these novel interactions. Moreover, the experimentally observed multiple Raman peaks of H-2 can be explained by temporal changes in the environment due to deviations of the lattice parameters from the ideal cubic lattice.
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