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Shaping Polyyne Rods by Using an Electric Field.

Esther Rozental¹, Eli Altus², Dan Thomas Major¹

¹Department of Chemistry and the Institute for Nanotechnology and Advanced Materials Bar Ilan University Ramat Gan 5290002 Israel.

|December 12, 2017

Summary

Applying electric fields to polyynes causes them to bend into arches, with arch height depending on field intensity and bend direction influenced by substituent electronic properties. This bending is driven by induced dipole moments and follows parabolic distortion.

Keywords:

ab initio calculations electric fields linear free-energy relationships nanotechnology substituent effects

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Area of Science:

* Molecular physics and chemistry
* Nanomaterials science
* Computational chemistry

Background:

* Polyynes are linear carbon chains with potential applications in molecular electronics.
* Understanding their response to external stimuli like electric fields is crucial for designing nanodevices.
* Previous studies have not fully explored the mechanical deformation of polyynes under electric fields.

Purpose of the Study:

* To investigate the bending behavior of polyynes (C10 and C20) under homogeneous electric fields.
* To determine the relationship between electric field intensity, substituent electronic nature, and polyyne arch formation.
* To analyze the mechanical principles governing the observed parabolic distortion.

Main Methods:

* Theoretical calculations and simulations were used to model polyyne behavior.
* Homogeneous electric fields were applied perpendicular to the long axis of polyynes.
* Mechanical engineering principles were applied to analyze the resulting arch formation and distortion.

Main Results:

* Polyynes bend into parabolic arches when subjected to perpendicular electric fields.
* Arch height is directly proportional to electric field intensity.
* The direction and magnitude of bending are controlled by the electronic nature (donor/acceptor) of terminal substituents.
* Induced dipole moments, arising from substituents and field polarization, drive the arch formation.
* The observed bend aligns with parabolic distortion, explained by end-zone moments and Natural Bond Order (NBO) charge distribution.
* Correlation analysis indicates parameters like dipole moment and arch height relate better to σ than σ⁺ or σ^-.

Conclusions:

* Electric field application provides a method to control the nanoshape of polyynes.
* The study elucidates the fundamental physics and mechanics behind electric-field-induced polyyne bending.
* This research opens possibilities for sculpting complex nanostructures for advanced material applications.