Molecular dynamics simulations of picotube peapods

• Published in: Physica status solidi. B. Basic research 2009-12, Vol.246 (11‐12), p.2622-2625
• Main Authors: Rosenkranz, Nils, Thomsen, Christian
• Format: Article
• Language: English
• Subjects: 31.15.bu; 31.15.xv; 61.48.De; 62.23.St; 64.70.Nd; Condensed matter: structure, mechanical and thermal properties; Cross-disciplinary physics: materials science; rheology; Exact sciences and technology; Materials science; Nanoscale materials and structures: fabrication and characterization; Nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals; Nanotubes; Physics; Structure of solids and liquids; crystallography
• ISSN: 0370-1972; 1521-3951
• DOI: 10.1002/pssb.200982334

Carbon picotubes are a promising starting point for the specific synthesis of nanotubes. In this context the interaction between nanotubes and picotubes is of particular interest. One potentially useful configuration evolves from inserting picotubes into a nanotube in a row in analogy to fullerene peapods. We perform temperature‐dependent molecular dynamics simulations on such a system consisting of three tetramer picotubes arranged along the axis of a (9,9) nanotube. Covering a temperature range from room temperature up to 3000 K we observe two different effects: First, our studies show oscillations of the tetramer molecules inside the nanotube. These eigenmodes include axial motion of the picotubes as well as various rotational patterns. Moreover, at sufficiently high temperatures breaking and formation of new bonds results in a structural reorganization, which under suitable conditions might yield a second, inner nanotube of defined chirality.