It has been shown in recent experiments that electronic transport through a gold monatomic nanowire is dissipative above a threshold voltage due to excitation of phonons via the electron-phonon interaction. We address that data by computing, via density. functional theory, the zone boundary longitudinal phonon frequency of a perfect monatomic nanowire during its mechanical elongation. The theoretical frequency that we find for an ideally strained nanowire is not compatible with experiment if a uniformly distributed stretch is assumed. With the help of a semi-empirical Au-Au potential, we model the realistic nanowire stretching as exerted by two tips. In this model we see that strain tends to concentrate in the junctions, so that the mean strain of the nanowire is roughly one half of the ideal value. With this reduced strain, the calculated phonon softening is in much better agreement with experiment. (C) 2003 Published by Elsevier Science B.V.

Phonons softening in tip-stretched monatomic nanowires / Picaud, F; Dal Corso, Andrea; Tosatti, E.. - In: SURFACE SCIENCE. - ISSN 0039-6028. - 532-535:(2003), pp. 544-548. [10.1016/S0039-6028(03)00231-0]

Phonons softening in tip-stretched monatomic nanowires

Dal Corso, Andrea;Tosatti E.
2003-01-01

Abstract

It has been shown in recent experiments that electronic transport through a gold monatomic nanowire is dissipative above a threshold voltage due to excitation of phonons via the electron-phonon interaction. We address that data by computing, via density. functional theory, the zone boundary longitudinal phonon frequency of a perfect monatomic nanowire during its mechanical elongation. The theoretical frequency that we find for an ideally strained nanowire is not compatible with experiment if a uniformly distributed stretch is assumed. With the help of a semi-empirical Au-Au potential, we model the realistic nanowire stretching as exerted by two tips. In this model we see that strain tends to concentrate in the junctions, so that the mean strain of the nanowire is roughly one half of the ideal value. With this reduced strain, the calculated phonon softening is in much better agreement with experiment. (C) 2003 Published by Elsevier Science B.V.
2003
532-535
544
548
http://dx.doi.org/10.1016/S0039-6028(03)00231-0
https://arxiv.org/abs/cond-mat/0209585
Picaud, F; Dal Corso, Andrea; Tosatti, E.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/13499
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