Recently, a high-pressure phase (B2) of KI has been experimentally observed in the inner space of single-walled carbon nanotubes. Our first-principles calculations indicate that in a confined nanospace, relative stabilities of the high-pressure B2 phase and the low-pressure B1 phase of KI are not necessarily determined by their external pressures. As a result of crystal symmetry differences, different phases are preferred at different K/I ratios. Such a symmetry-recognized confinement effect opens a new avenue for nanomaterials synthesis.
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http://dx.doi.org/10.1021/jz3007047 | DOI Listing |
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