Rotational motion of a single water molecule in a buckyball

• Published in: Physical chemistry chemical physics : PCCP Vol. 15; no. 41; pp. 17993 - 18000
• Main Authors: BARATI FARIMANI, A, YANBIN WU, ALURU, N. R
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 07.11.2013
• Subjects: Buckminsterfullerene; Cross-disciplinary physics: materials science; rheology; Diffusion; Dynamic tests; Encapsulation; Entropy; Exact sciences and technology; Fullerenes; Fullerenes and related materials; diamonds, graphite; Materials science; Physics; Rotational; Specific materials; Translational motion; Water; Encapsulation; Motion; Confinement; Scattering; Entropy; Rotation; Density functional; Simulation; Dynamics; Fullerenes; Buckyball; Thermodynamic properties; Nanotechnology
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/c3cp53277a

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.