Analytical Potential Functions Based on Force-Fields for Studying the Dynamics of Vibrationally Excited and Reactive Carbon Nanotubes Interacting with Aminoacids
Analytical potential functions based on force-fields usually employed in Molecular Dynamics simulations are constructed for studying vibrationally excited and reactive carbon nanotubes interacting with aminoacids. The proposed method is illustrated by producing an all-atom potential energy surface of a (5, 5)-capped carbon nanotube with a N-centered glycine radical. It is demonstrated that by parametrizing separately the short and long range carbon–nitrogen interactions and interpolating them by proper switching functions we can construct an analytical potential which fits calculated density functional theory points along the reaction path described by the (Ctube–Nglycine) bond. Vibrational spectra obtained from classical mechanical trajectories reveal regular localized motions for excitation energies below the barrier of dissociation. Regularity of the motions is further confirmed by locating families of stable periodic orbits. These results validate the use of (semi)classical mechanics and encourage the investigation of larger nanotubes.
Keywords: CARBON NANOTUBES; MOLECULAR NON-LINEAR DYNAMICS; PERIODIC ORBITS; POTENTIAL ENERGY SURFACES
Document Type: Research Article
Publication date: 01 April 2009
- Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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