Tubular fullerenes in carbon nanotubesTubular fullerenes in carbon nanotubes
Faculty of Sciences. Physics
Condensed Matter Theory
Engineering sciences. Technology
Fullerenes, nanotubes, and carbon nanostructures. -
20(2012):4-7, p. 538-542
University of Antwerp
We investigate the optimal orientations and positions of tubular fullerene molecules C-70, C-80 and C-90 encapsulated in single-walled carbon nanotubes (SWCNTs). We find that increasing the tube radius leads to the following succession of energetically stable regimes: 1) lying molecules positioned on the tube's long axis, 2) tilted molecules on the tube's long axis and 3) lying molecules shifted away from the tube's long axis. In the case of C-70 and C-80 molecules, standing on-axis configurations also occur. Our findings are relevant for the possible application of molecular-orientation-dependent electronic properties of fullerene nanopeapods.