Dynamics of fullerene coalescence.

Fullerene coalescence experimentally found in fullerene-embedded single-wall nanotubes under electron-beam irradiation or heat treatment is simulated by minimizing the classical action for many atom systems. The dynamical trajectory for forming a (5,5) C120 nanocapsule from two C60 fullerene molecules consists of thermal motions around potential basins and ten successive Stone-Wales-type bond rotations after the initial cage-opening process for which energy cost is about 8 eV. Dynamical paths for forming large-diameter nanocapsules with (10,0), (6,6), and (12,0) chiral indexes have more bond rotations than 25 with the transition barriers in a range of 10-12 eV.

[1]  S. Iijima,et al.  One-dimensional metallofullerene crystal generated inside single-walled carbon nanotubes. , 2000, Physical review letters.

[2]  C. Dekker.  Carbon nanotubes as molecular quantum wires , 1999 .

[3]  J. Bernholc,et al.  Isomerization of C60 fullerenes , 1992 .

[4]  Ron Elber,et al.  Calculation of classical trajectories with a very large time step: Formalism and numerical examples , 1996 .

[5]  P. Ajayan,et al.  Molecular junctions by joining single-walled carbon nanotubes. , 2002, Physical review letters.

[6]  C Durkan,et al.  Single Crystals of Single-Walled Carbon Nanotubes Formed by Self-Assembly , 2001, Science.

[7]  Che Ting Chan,et al.  A transferable tight-binding potential for carbon , 1992 .

[8]  M Parrinello,et al.  Action-derived molecular dynamics in the study of rare events. , 2001, Physical review letters.

[9]  S. C. O'brien,et al.  C60: Buckminsterfullerene , 1985, Nature.

[10]  S. Okada,et al.  Energetics and electronic structures of encapsulated C60 in a carbon nanotube. , 2001, Physical review letters.

[11]  D. Tománek,et al.  Microscopic formation mechanism of nanotube peapods. , 2002, Physical review letters.

[12]  R. Smalley,et al.  Dynamic topology of fullerene coalescence. , 2002, Physical review letters.

[13]  S. Iijima.  Helical microtubules of graphitic carbon , 1991, Nature.

[14]  K. Takeuchi,et al.  Stone-Wales rearrangement pathways from the hinge-opened [2+2] C60 dimer to IPR C120 fullerenes. Vibrational analysis of intermediates , 1998 .

[15]  Kent R. Wilson,et al.  Shadowing, rare events, and rubber bands. A variational Verlet algorithm for molecular dynamics , 1992 .

[16]  M. Speed.  Mistakes not necessary for Müllerian mimicry , 1998, Nature.

[17]  L. B. Ebert.  Science of fullerenes and carbon nanotubes , 1996 .

[18]  Charlier,et al.  Coalescence of single-walled carbon nanotubes , 2000, Science.