Thermal disorder in finite-length carbon nanowire

TL;DR

This study investigates thermal disorder in finite-length carbon nanowires, revealing temperature-dependent kink structures that influence their physical properties and potential for chemisorption applications.

Contribution

It provides the first detailed simulation analysis of kink structures in finite carbon nanowires at various temperatures, highlighting thermal effects on their stability and properties.

Findings

Disordered kink structures increase with temperature in short nanowires.

Average kink angle reaches up to 35 degrees at 800K for 50-atom chains.

Thermal instability affects physical property predictions from ab-initio calculations.

Abstract

Chemisorption is one of the active research areas in carbon materials. The occurrence of the monoatomic carbon chain can be made by surrounding the double walled carbon nanotube and meanwhile worldwide efforts have been made to create the extraction technique for unlashing the carbon chains from the enclosure. Here we report an extensive study of the kink structure in the free standing carbon nanowires. Our Monte Carlo simulation considers the multi-monoatomic carbon chains laterally interacted by the Van der Waal force. Despite the linearity of the carbon nanowires is independent of chain length at low temperatures, the same situation does not hold at high temperatures. Disordered kink structure is observed in the short carbon chains especially above Peierls transition temperature. For instance, the average kink angle of 50-atoms carbon nanowire is as large as 35 degree at 800K. We have provided an important inspection that any physical property of the finite-length carbon chain predicted by ab-initio calculation should reconsider the atomic rearrangement due to the thermal instability. Apart from this, the kink structure in the nanowires likely increases the probability of attaching negatively charged atoms which is an encouragement to find the next generation materials for chemisorption.