Formation of spherical ice-shells inside carbon fullerenes

The structural and dynamic properties of encapsulated water inside fullerene cages, C 60 to C 320 , 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...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2017, Vol.19 (45), p.3726-3733
Main Authors: Tutchton, Roxanne M, Wu, Zhigang
Format: Article
Language:English
Subjects:
Buckminsterfullerene
Cages
Chemical bonds
Confining
Encapsulation
Fullerenes
Hydrogen bonds
Ice formation
Molecular dynamics
Spherical shells
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Summary:The structural and dynamic properties of encapsulated water inside fullerene cages, C 60 to C 320 , 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 H 2 O 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 sp 2 -hybridized nanocarbon structures including one dimensional nanotubes and two dimensional graphene sheets. Water molecules confined inside fullerene cages form concentric shells, which are solid-like at room temperature.
ISSN:1463-9076
1463-9084
DOI:10.1039/c7cp05987f