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Issue 41, 2013
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Rotational motion of a single water molecule in a buckyball

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Abstract

Encapsulation of a single water molecule in a buckyball (C60) can provide fundamental insights into the properties of water. Investigation of a single water molecule is feasible through its solitary confinement in C60. In this paper, we performed a detailed study of the properties and dynamics of a single water molecule in a buckyball using DFT and MD simulations. We report on the enhancement of rotational diffusion and entropy of a water molecule in C60, compared to a bulk water molecule. H2O@C60 has zero translational diffusion and terahertz revolution frequency. The harmonic, high amplitude rotation of a single water molecule in C60 is compared to stochastic behavior of bulk water molecules. The combination of large rotational and negligible translational motion of water in C60 creates new opportunities in nanotechnology applications.

Graphical abstract: Rotational motion of a single water molecule in a buckyball

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Article information


Submitted
02 Aug 2013
Accepted
28 Aug 2013
First published
29 Aug 2013

Phys. Chem. Chem. Phys., 2013,15, 17993-18000
Article type
Paper

Rotational motion of a single water molecule in a buckyball

A. B. Farimani, Y. Wu and N. R. Aluru, Phys. Chem. Chem. Phys., 2013, 15, 17993
DOI: 10.1039/C3CP53277A

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