Quantum phonon transport of molecular junctions amide-linked with carbon nanotubes: a first-principle study

Details Quantum phonon transport of molecular junctions amide-linked with carbon nanotubes: a first-principle study Quantum phonon transport of molecular junctions amide-linked with carbon nanotubes: a first-principle study

2008-07-08

arxiv.org/abs/0807.1193v1

Phys. Rev. B {78}, 235436 (2008)

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

5 pages, 5 figures

Scientific paper

10.1103/PhysRevB.78.235436

Quantum phonon transport through benzene and alkane chains amide-linked with single wall carbon nanotubes (SWCNTs) is studied within the level of density functional theory. The force constant matrices are obtained from standard quantum chemistry software. The phonon transmission and thermal conductance are from the nonequilibrium Green's function and the mode-matching method. We find that the ballistic thermal conductance is not sensitive to the compression or stretching of the molecular junction. The terminating groups of the SWCNTs at the cutting edges only influence the thermal conductance quantitatively. The conductance of the benzene and alkane chains shows large difference. Analysis of the transmission spectrum shows that (i) the low temperature thermal conductance is mainly contributed by the SWCNT transverse acoustic modes, (ii) the degenerate phonon modes show different transmission probability due to the presence of molecular junction, (iii) the SWCNT twisting mode can hardly be transmitted by the alkane chain. As a result, the ballistic thermal conductance of alkane chains is larger than that of benzene chains below 38 K, while it is smaller at higher temperature.

Affiliated with

Also associated with

No associations

Rating

Quantum phonon transport of molecular junctions amide-linked with carbon nanotubes: a first-principle study 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 Quantum phonon transport of molecular junctions amide-linked with carbon nanotubes: a first-principle study, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Quantum phonon transport of molecular junctions amide-linked with carbon nanotubes: a first-principle study will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-268542