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Molecular dynamics simulations of picotube peapods
Author(s) -
Rosenkranz Nils,
Thomsen Christian
Publication year - 2009
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200982334
Subject(s) - nanotube , tetramer , carbon nanotube , molecular dynamics , chemical physics , chirality (physics) , context (archaeology) , materials science , nanotechnology , molecule , rotation around a fixed axis , dynamics (music) , yield (engineering) , chemistry , computational chemistry , physics , classical mechanics , symmetry breaking , nuclear magnetic resonance , quantum mechanics , composite material , paleontology , chiral symmetry breaking , acoustics , nambu–jona lasinio model , biology , enzyme
Abstract 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.