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Updated: Jan 15, 2026

Engineering Molecular Recognition with Bio-mimetic Polymers on Single Walled Carbon Nanotubes

Engineering Molecular Recognition with Bio-mimetic Polymers on Single Walled Carbon Nanotubes

Published on: January 10, 2017

Bistable carbon nanobracelets.

Sergey A Vyrko¹, Yulia G Polynskaya², Nikita A Matsokin²

¹Physics Department, Belarusian State University, Nezavisimosti Ave. 4, Minsk, 220030, Belarus.

Journal of Molecular Modeling

|January 14, 2026

Summary

This summary is machine-generated.

Bistability in carbon nanobracelets, where two stable states exist with different symmetries, was predicted. This phenomenon arises from competing electron structure and inter-chain interaction energies.

Keywords:

Bistability Bistable molecule Carbon chain Carbyne Cyclic polymer

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Fabrication, Densification, and Replica Molding of 3D Carbon Nanotube Microstructures

Published on: July 2, 2012

Area of Science:

Computational Chemistry
Materials Science
Nanotechnology

Background:

Carbon nanobracelets exhibit predicted bistability, a phenomenon where molecules can exist in two stable configurations.
These stable states possess identical covalent bond topology but differ in symmetry.
The low-symmetry state is energetically favored over the high-symmetry state by 1.0 and 0.8 eV for nanobracelets with 4 and 5 monomers, respectively.

Purpose of the Study:

To investigate the bistability of carbon nanobracelets using theoretical calculations.
To elucidate the underlying mechanisms responsible for the observed bistability.
To explore the relationship between electronic properties, structural characteristics, and molecular stability.

Main Methods:

Density Functional Theory (DFT) calculations with the PBE functional were employed for structure optimization.
A multi-step procedure involving molecular mechanics, PM3, and spin-polarized all-electron DFT was utilized.
Ab initio molecular dynamics simulations and GFN-xTB calculations were performed to validate results and assess stability.

Main Results:

Two distinct stable states (high- and low-symmetry) were identified for carbon nanobracelets.
The energy difference between these states was quantified, indicating the energetic preference for the low-symmetry configuration.
A correlation was established between bistability and the interplay of electron structure energy and inter-chain interactions.

Conclusions:

The bistability of carbon nanobracelets is attributed to a delicate balance between electron structure and inter-chain interaction energies.
The findings provide insights into the structural and electronic properties governing the stability of cyclic carbon nanomaterials.
This study lays the groundwork for designing novel carbon-based materials with tunable properties.