skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Formation of spherical ice-shells inside carbon fullerenes

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.

Authors:
ORCiD logo [1]; ORCiD logo [1]
  1. Department of Physics; Colorado School of Mines; Golden; USA
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1492731
DOE Contract Number:  
SC0006433
Resource Type:
Journal Article
Journal Name:
Physical Chemistry Chemical Physics
Additional Journal Information:
Journal Volume: 19; Journal Issue: 45; Journal ID: ISSN 1463-9076
Country of Publication:
United States
Language:
English

Citation Formats

Tutchton, Roxanne M., and Wu, Zhigang. Formation of spherical ice-shells inside carbon fullerenes. United States: N. p., 2017. Web. doi:10.1039/c7cp05987f.
Tutchton, Roxanne M., & Wu, Zhigang. Formation of spherical ice-shells inside carbon fullerenes. United States. doi:10.1039/c7cp05987f.
Tutchton, Roxanne M., and Wu, Zhigang. Sun . "Formation of spherical ice-shells inside carbon fullerenes". United States. doi:10.1039/c7cp05987f.
@article{osti_1492731,
title = {Formation of spherical ice-shells inside carbon fullerenes},
author = {Tutchton, Roxanne M. and Wu, Zhigang},
abstractNote = {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.},
doi = {10.1039/c7cp05987f},
journal = {Physical Chemistry Chemical Physics},
issn = {1463-9076},
number = 45,
volume = 19,
place = {United States},
year = {2017},
month = {1}
}

Works referenced in this record:

Orientational relaxation of water trapped inside C60 fullerenes
journal, May 2012


Hydrogen Molecules inside Fullerene C 70 : Quantum Dynamics, Energetics, Maximum Occupancy, And Comparison with C 60
journal, July 2010

  • Sebastianelli, Francesco; Xu, Minzhong; Bačić, Zlatko
  • Journal of the American Chemical Society, Vol. 132, Issue 28
  • DOI: 10.1021/ja103062g

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Nanocarbon materials: probing the curvature and topology effects using phonon spectra
journal, September 2009

  • Gupta, Sanju; Saxena, Avadh
  • Journal of Raman Spectroscopy, Vol. 40, Issue 9
  • DOI: 10.1002/jrs.2245

Electrical-Driven Transport of Endohedral Fullerene Encapsulating a Single Water Molecule
journal, April 2013


Quadratic configuration interaction. A general technique for determining electron correlation energies
journal, November 1987

  • Pople, John A.; Head‐Gordon, Martin; Raghavachari, Krishnan
  • The Journal of Chemical Physics, Vol. 87, Issue 10
  • DOI: 10.1063/1.453520

GROMACS: A message-passing parallel molecular dynamics implementation
journal, September 1995

  • Berendsen, H. J. C.; van der Spoel, D.; van Drunen, R.
  • Computer Physics Communications, Vol. 91, Issue 1-3
  • DOI: 10.1016/0010-4655(95)00042-E

Water clusters in a confined nonpolar environment
journal, July 2005


A Single Molecule of Water Encapsulated in Fullerene C60
journal, July 2011


C60: Buckminsterfullerene
journal, November 1985

  • Kroto, H. W.; Heath, J. R.; O'Brien, S. C.
  • Nature, Vol. 318, Issue 6042
  • DOI: 10.1038/318162a0

The topology of fullerenes
journal, October 2014

  • Schwerdtfeger, Peter; Wirz, Lukas N.; Avery, James
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 5, Issue 1
  • DOI: 10.1002/wcms.1207

On the Water−Carbon Interaction for Use in Molecular Dynamics Simulations of Graphite and Carbon Nanotubes
journal, February 2003

  • Werder, T.; Walther, J. H.; Jaffe, R. L.
  • The Journal of Physical Chemistry B, Vol. 107, Issue 6
  • DOI: 10.1021/jp0268112

Synthesis of a distinct water dimer inside fullerene C70
journal, March 2016

  • Zhang, Rui; Murata, Michihisa; Aharen, Tomoko
  • Nature Chemistry, Vol. 8, Issue 5
  • DOI: 10.1038/nchem.2464

Molecular dynamics simulations of water confined in graphene nanochannels: From ambient to supercritical environments
journal, April 2010


Nanoparticle-based targeted drug delivery
journal, June 2009


H2O@open-cage fullerene C60: control of the encapsulation property and the first mass spectroscopic identification
journal, August 2004


Switchable Open-Cage Fullerene for Water Encapsulation
journal, November 2010

  • Zhang, Qianyan; Pankewitz, Tobias; Liu, Shuming
  • Angewandte Chemie International Edition, Vol. 49, Issue 51
  • DOI: 10.1002/anie.201004879

Experiment versus Time Dependent Density Functional Theory Prediction of Fullerene Electronic Absorption
journal, May 1998

  • Bauernschmitt, Rüdiger; Ahlrichs, Reinhart; Hennrich, Frank H.
  • Journal of the American Chemical Society, Vol. 120, Issue 20
  • DOI: 10.1021/ja9730167

Observation of extreme phase transition temperatures of water confined inside isolated carbon nanotubes
journal, November 2016

  • Agrawal, Kumar Varoon; Shimizu, Steven; Drahushuk, Lee W.
  • Nature Nanotechnology, Vol. 12, Issue 3
  • DOI: 10.1038/nnano.2016.254

A Bowl-Shaped Fullerene Encapsulates a Water into the Cage
journal, March 2004

  • Iwamatsu, Sho-ichi; Uozaki, Takashi; Kobayashi, Kaoru
  • Journal of the American Chemical Society, Vol. 126, Issue 9
  • DOI: 10.1021/ja038537a

Gibbs?Thomson effects in phase transformations
journal, April 2005


Phase transition study of confined water molecules inside carbon nanotubes: Hierarchical multiscale method from molecular dynamics simulation to ab initio calculation
journal, September 2012

  • Javadian, Soheila; Taghavi, Fariba; Yari, Faramarz
  • Journal of Molecular Graphics and Modelling, Vol. 38
  • DOI: 10.1016/j.jmgm.2012.05.009

Water in Nonpolar Confinement: From Nanotubes to Proteins and Beyond
journal, May 2008


Molecular Dynamics Simulation Study of the Structural Characteristics of Water Molecules Confined in Functionalized Carbon Nanotubes
journal, December 2006

  • Huang, Liang-Liang; Zhang, Lu-Zheng; Shao, Qing
  • The Journal of Physical Chemistry B, Vol. 110, Issue 51
  • DOI: 10.1021/jp064676d

Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006

  • Grimme, Stefan
  • Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
  • DOI: 10.1002/jcc.20495

Encapsulation and Dynamic Behavior of Two H 2 Molecules in an Open-Cage C 70
journal, May 2008

  • Murata, Yasujiro; Maeda, Shuhei; Murata, Michihisa
  • Journal of the American Chemical Society, Vol. 130, Issue 21
  • DOI: 10.1021/ja801753m

Intermolecular interaction in density functional theory: Application to carbon nanotubes and fullerenes
journal, April 2009


The pinpoint promise of nanoparticle-based drug delivery and molecular diagnosis
journal, September 2006


Chemical bonding in water clusters
journal, January 1995

  • Lee, Chengteh; Chen, Han; Fitzgerald, George
  • The Journal of Chemical Physics, Vol. 102, Issue 3
  • DOI: 10.1063/1.468914

Formation of ordered ice nanotubes inside carbon nanotubes
journal, August 2001

  • Koga, Kenichiro; Gao, G. T.; Tanaka, Hideki
  • Nature, Vol. 412, Issue 6849
  • DOI: 10.1038/35090532

Superstructured Assembly of Nanocarbons: Fullerenes, Nanotubes, and Graphene
journal, July 2015


Efficient pseudopotentials for plane-wave calculations
journal, January 1991