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Issue 45, 2017
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Formation of spherical ice-shells inside carbon fullerenes

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The structural and dynamic properties of encapsulated water inside fullerene cages, C60 to C320, were investigated employing classical molecular dynamics simulations. We find that the confined water forms single to multiple concentric, spherical shells as the size of the fullerene increases. This is possible due to the reduced number of hydrogen bonds per water molecule in the nanoscale liquid as compared to bulk water, allowing the encapsulated H2O molecules to imitate the shape of the confining boundary. These water-cluster shells exhibit solid-like behavior at temperatures as high as 500 K. Our current findings complement the existing literature on water confined by sp2-hybridized nanocarbon structures including one dimensional nanotubes and two dimensional graphene sheets.

Graphical abstract: Formation of spherical ice-shells inside carbon fullerenes

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Publication details

The article was received on 02 Sep 2017, accepted on 06 Nov 2017 and first published on 06 Nov 2017

Article type: Paper
DOI: 10.1039/C7CP05987F
Citation: Phys. Chem. Chem. Phys., 2017,19, 30726-30733
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    Formation of spherical ice-shells inside carbon fullerenes

    R. M. Tutchton and Z. Wu, Phys. Chem. Chem. Phys., 2017, 19, 30726
    DOI: 10.1039/C7CP05987F

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