Scroll configurations of carbon nanoribbons

Article

关键词: GRAPHENE NANOSCROLLS;    DISCRETE BREATHER;    HYDROGEN STORAGE;    GRAPHITE;    DYNAMICS;    DIFFRACTION;    FABRICATION;    NANOTUBES;    MECHANICS;    CONSTANTS;   

DOI  :  10.1103/PhysRevB.92.035412

来源: SCIE

【 摘 要 】

The carbon nanoscroll is a unique topologically open configuration of graphene nanoribbons possessing outstanding properties and application perspectives due to its morphology. However, the 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 us 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 a 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, the 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 an anomalously high coefficient of thermal expansion and this property can find new applications.

【 授权许可】

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