Comment on "Density Functional Simulation of a Breaking Nanowire"

Details Comment on "Density Functional Simulation of a Breaking Nanowire" Comment on "Density Functional Simulation of a Breaking Nanowire"

1999-08-31

arxiv.org/abs/cond-mat/9908485v1

Phys. Rev. Lett. 84, 2548 (2000).

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

1 page

Scientific paper

10.1103/PhysRevLett.84.2548

In a recent Letter, Nakamura et al. [Phys. Rev. Lett. 82, 1538 (1999)] described first principles calculations for a breaking Na nanocontact. Their system consists of a periodic one-dimensional array of supercells, each of which contains 39 Na atoms, originally forming a straight, crystalline wire with a length of 6 atoms. The system is elongated by increasing the length of the unit cell. At each step, the atomic configuration is relaxed to a new local equilibrium, and the tensile force is evaluated from the change of the total energy with elongation. Aside from a discontinuity of the force occuring at the transition from a crytalline to an amorphous configuration during the early stages of elongation, they were unable to identify any simple correlations between the force and the number of electronic modes transmitted through the contact. An important question is whether their model is realistic, i.e., whether it can be compared to experimental results obtained for a single nanocontact between two macroscopic pieces of metal. In this Comment, we demonstrate that with such a small unit cell, the interference effects between neighboring contacts are of the same size as the force oscillations in a single nanocontact.

Affiliated with

Also associated with

No associations

Rating

Comment on "Density Functional Simulation of a Breaking Nanowire" 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 Comment on "Density Functional Simulation of a Breaking Nanowire", we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Comment on "Density Functional Simulation of a Breaking Nanowire" will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-499214