Formation of spherical ice-shells inside carbon fullerenes

Tutchton, Roxanne M.; Wu, Zhigang

doi:10.1039/c7cp05987f

Title: Formation of spherical ice-shells inside carbon fullerenes

Journal Article · Sun Jan 01 00:00:00 EST 2017 · Physical Chemistry Chemical Physics

DOI:https://doi.org/10.1039/c7cp05987f· OSTI ID:1492731

^[1];

^[1]

Department of Physics; Colorado School of Mines; Golden; USA

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.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0006433

OSTI ID:: 1492731

Journal Information:: Physical Chemistry Chemical Physics, Vol. 19, Issue 45; ISSN 1463-9076

Country of Publication:: United States

Language:: English

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