The dynamics of a rigid OH radical inside a (10,0) single-walled carbon nanotube is examined through a multi-configuration time-dependent Hartree (MCTDH) scheme. The interaction potential used is based on an atom–atom potential previously used in calculations of the adsorption of H2O on graphite. Various parameters of the OH unit are monitored as a function of time, such as coordinates (radial and angular) and orientation and alignment parameters of the OH angular momentum.

The dynamics of a rigid OH radical inside a (10,0) single-walled carbon nanotube is examined through a multi-configuration time-dependent Hartree (MCTDH) scheme. The interaction potential used is based on an atom-atom potential previously used in calculations of the adsorption of H2O on graphite. Various parameters of the OH unit are monitored as a function of time, such as coordinates (radial and angular) and orientation and alignment parameters of the OH angular momentum. © 2013 Elsevier B.V. All rights reserved.

MCTDH calculations on the rigid OH radical moving along a (10,0) carbon nanotube

SKOUTERIS, Dimitrios;
2013

Abstract

The dynamics of a rigid OH radical inside a (10,0) single-walled carbon nanotube is examined through a multi-configuration time-dependent Hartree (MCTDH) scheme. The interaction potential used is based on an atom–atom potential previously used in calculations of the adsorption of H2O on graphite. Various parameters of the OH unit are monitored as a function of time, such as coordinates (radial and angular) and orientation and alignment parameters of the OH angular momentum.
Settore CHIM/02 - Chimica Fisica
carbon nanotubes
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11384/13530
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