First-principles molecular dynamics study of the stretching frequencies of hydrogen molecules in carbon nanotubes

Details First-principles molecular dynamics study of the stretching frequencies of hydrogen molecules in carbon nanotubes First-principles molecular dynamics study of the stretching frequencies of hydrogen molecules in carbon nanotubes

Sep 2003

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2003njph....5..124c&link_type=abstract

New Journal of Physics, Volume 5, Issue 1, pp. 124 (2003).

Physics

2

Scientific paper

We present a study of the vibrational frequencies of hydrogen molecules adsorbed in bundles of single wall carbon nanotubes. The frequencies are extracted from the analysis of first-principles molecular dynamics trajectories. We study the case of molecules inside the nanotubes (endohedral) and in the interstitial pores between the nanotubes (exohedral). We find that, in both configurations, the stretching frequencies are redshifted with respect to the free H2 molecule. However, whereas all the exohedral molecules exhibit a redshift of around 45 cm-1, the endohedral molecules show two frequencies, one close to that of the exohedral molecules and the other similar to that of free H2.

Affiliated with

Also associated with

No associations

Rating

First-principles molecular dynamics study of the stretching frequencies of hydrogen molecules in carbon 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 molecular dynamics study of the stretching frequencies of hydrogen molecules in carbon nanotubes, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and First-principles molecular dynamics study of the stretching frequencies of hydrogen molecules in carbon nanotubes will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-1088448