Issue 41, 2013
From the journal:

Physical Chemistry Chemical Physics

Rotational motion of a single water molecule in a buckyball†

A. Barati Farimani,a   Yanbin Wua  and  N. R. Aluru*a  

* Corresponding authors

a Department of Mechanical Science and Engineering, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA
E-mail: aluru@illinois.edu
Web: https://www.illinois.edu/~aluru/

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

DOI
https://doi.org/10.1039/C3CP53277A
Article type
Paper
Submitted
02 Aug 2013
Accepted
28 Aug 2013
First published
29 Aug 2013

Phys. Chem. Chem. Phys., 2013,15, 17993-18000

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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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