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Title: Does water dope carbon nanotubes?

We calculate the long-range perturbation to the electronic charge density of carbon nanotubes (CNTs) as a result of the physisorption of a water molecule. We find that the dominant effect is a charge redistribution in the CNT due to polarisation caused by the dipole moment of the water molecule. The charge redistribution is found to occur over a length-scale greater than 30 Å, highlighting the need for large-scale simulations. By comparing our fully first-principles calculations to ones in which the perturbation due to a water molecule is treated using a classical electrostatic model, we estimate that the charge transfer between CNT and water is negligible (no more than 10{sup −4} e per water molecule). We therefore conclude that water does not significantly dope CNTs, a conclusion that is consistent with the poor alignment of the relevant energy levels of the water molecule and CNT. Previous calculations that suggest water n-dopes CNTs are likely due to the misinterpretation of Mulliken charge partitioning in small supercells.
Authors:
;  [1] ;  [2]
  1. Theory of Condensed Matter Group, Cavendish Laboratory, Cambridge (United Kingdom)
  2. Department of Materials and Department of Physics, and the Thomas Young Centre for Theory and Simulation of Materials, Imperial College London, London SW7 2AZ (United Kingdom)
Publication Date:
OSTI Identifier:
22310765
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 16; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 77 NANOSCIENCE AND NANOTECHNOLOGY; CARBON NANOTUBES; CHARGE DENSITY; DIPOLE MOMENTS; ENERGY LEVELS; MOLECULES; POLARIZATION; SIMULATION; WATER