Tight Binding Molecular Dynamics Studies of Boron Assisted Nanotube Growth

Details Tight Binding Molecular Dynamics Studies of Boron Assisted Nanotube Growth Tight Binding Molecular Dynamics Studies of Boron Assisted Nanotube Growth

2000-06-14

arxiv.org/abs/cond-mat/0006230v1

Physics

Condensed Matter

Materials Science

11 pages, 6 figures, to appear in J. Chem. Phys

Scientific paper

10.1063/1.1287906

In this paper we report a theoretical study of the effects of the presence of boron in growing carbon nanotubes. We employ a well established Tight Binding model to describe the interactions responsible for the energetics of these systems, combined with the Molecular Dynamics simulation technique and Structural Relaxation calculations. We find, in agreement with the previous theoretical/experimental work of Blase {\em et al.} [{\em Phys. Rev. Lett.} {\bf 83}, 5078 (1999)], that boron favors (n,0) (zig-zag) tubular structures over (n,n) (arm-chair) ones by stabilizing the zig-zag edge. Furthermore, it is shown that boron has the effect of delaying the tube closure process, a fact which could explain the improved aspect ratio experimentally observed in nanotubes synthesized in the presence of boron. Our dynamical simulations lead us to propose a mechanism through which this extension of the closure time can be explained.

Affiliated with

Also associated with

No associations

Rating

Tight Binding Molecular Dynamics Studies of Boron Assisted Nanotube Growth does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Tight Binding Molecular Dynamics Studies of Boron Assisted Nanotube Growth, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Tight Binding Molecular Dynamics Studies of Boron Assisted Nanotube Growth will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-710572