First-principles study of substitutional carbon pair and Stone-Wales defect complexes in boron nitride nanotubes

Details First-principles study of substitutional carbon pair and Stone-Wales defect complexes in boron nitride nanotubes First-principles study of substitutional carbon pair and Stone-Wales defect complexes in boron nitride nanotubes

2011-12-23

arxiv.org/abs/1112.6319v1

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

5 pages, 4 figures, to appear in Chemical Physics Letters

Scientific paper

10.1016/j.cplett.2011.12.001

Using density functional theory, we study physical properties of boron nitride nanotubes (BNNTs) with the substitutional carbon pair defect. We also consider the Stone-Wales (SW) rearrangement of the C-C pair defect in the BNNT. The formation energy of an SW defect of the carbon dimer is approximately 3.1 eV lower than that of the SW-transformed B-N pair in the undoped BNNT. The activation energies show that the SW defect in the C-doped BNNT may be experimentally observed with a higher probability than in the undoped BNNT. Finally, we discuss the localized states originating from the carbon pair impurities.

Affiliated with

Also associated with

No associations

Rating

First-principles study of substitutional carbon pair and Stone-Wales defect complexes in boron nitride nanotubes 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 First-principles study of substitutional carbon pair and Stone-Wales defect complexes in boron nitride nanotubes, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and First-principles study of substitutional carbon pair and Stone-Wales defect complexes in boron nitride nanotubes will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-591329