Scroll configurations of carbon nanoribbons

TL;DR

This paper introduces a simple planar chain model to study the conformations, vibrational properties, and thermal stability of graphene nanoribbon scrolls, revealing unique thermal expansion behavior and providing insights into their physical characteristics.

Contribution

It presents a novel planar chain model for long graphene nanoribbon scrolls, enabling analysis of their stationary states, vibrational spectra, and thermal properties beyond previous computational limits.

Findings

Nanoribbon scrolls have distinct low and high-frequency phonon density of states.

Scrolls exhibit an anomalously high thermal expansion coefficient.

The model accurately predicts conformational and vibrational properties of nanoscrolls.

Abstract

Carbon nanoscroll is a unique topologically open configuration of graphene nanoribbon possessing outstanding properties and application perspectives due to its morphology. However molecular dynamics study of nanoscrolls with more than a few coils is limited by computational power. Here, we propose a simple model of the molecular chain moving in the plane, allowing to describe the folded and rolled packaging of long graphene nanoribbons. The model is used to describe a set of possible stationary states and the low-frequency oscillation modes of isolated single-layer nanoribbon scrolls as the function of the nanoribbon length. Possible conformational changes of scrolls due to thermal fluctuations are analyzed and their thermal stability is examined. Using the full-atomic model, frequency spectrum of thermal vibrations is calculated for the scroll and compared to that of the flat nanoribbon. It is shown that the density of phonon states of the scroll differs from the one of the flat nanoribbon only in the low (omega<100 cm-1) and high (omega>1450 cm-1) frequency ranges. Finally, the linear thermal expansion coefficient for the scroll outer radius is calculated from the long-term dynamics with the help of the developed planar chain model. The scrolls demonstrate anomalously high coefficient of thermal expansion and this property can find new applications.