Rotational motion of a single water molecule in a buckyball

被引：57
作者：
Farimani, A. Barati [1 ]
Wu, Yanbin [1 ]
Aluru, N. R. [1 ]
机构：
[1] Univ Illinois, Dept Mech Sci & Engn, Urbana, IL 61801 USA
来源：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2013年 / 15卷 / 41期
基金：
美国国家科学基金会;
关键词：
FULLERENE C-60; DYNAMICS; BUCKMINSTERFULLERENE; ENCAPSULATION; SIMULATION; DIFFUSION; ENERGIES; CLUSTERS; HYDROGEN; ENTROPY;
D O I：
10.1039/c3cp53277a
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
引用
收藏
页码：17993 / 18000
页数：8
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