Jump to main content
Jump to site search


Formation of spherical ice-shells inside carbon fullerenes

Author affiliations

Abstract

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

Back to tab navigation

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, Advance Article
  •   Request permissions

    Formation of spherical ice-shells inside carbon fullerenes

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

Search articles by author

Spotlight

Advertisements