Deyu Lu, Yan Li, Umberto Ravaioli, and Klaus Schulten.
Empirical nanotube model for biological applications.
Journal of Physical Chemistry B, 109:11461-11467, 2005.
(PMC: 2441848)
LU2005
An empirical model is developed to capture the electrostatics of finite-length single-
walled armchair carbon nanotubes for biological applications. Atomic partial charges are
determined to match the electrostatic potential field computed at the B3LYP/6-31G* level
of density functional theory, and a tight-binding Hamiltonian is selected which permits
one to reproduce the dielectric properties in good agreement with density functional
theory results. The new description is applied to study movement of a water molecule
through a finite-length nanotube channel in order to demonstrate the method's feasibility.
We find that atomic partial charges on the tube edges dominate the interaction between
the nanotube and the entering water molecule, while the polarization of the nanotube
lowers the electrostatic energy of the water molecule significantly inside the tube.
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