Orientation-selective unzipping of carbon nanotubes
文献信息
Hongyu Zhang, Mingwen Zhao, Tao He, Xuejuan Zhang, Zhenhai Wang, Zexiao Xi, Shishen Yan, Xiangdong Liu, Yueyuan Xia, Liangmo Mei
We carried out first-principles calculations to explore the oxidative longitudinal unzipping of single-walled carbon nanotubes (SWCNTs) of different diameters and chiralities. We found that the initial attack leading to nanotube unzipping prefers to occur in the middle region for armchair tubes, and at the tube ends for zigzag tubes. Once the initial attack has taken place, by overcoming an energy barrier whose value decreases with increasing tube diameter, the subsequent breakage of C–C bonds parallel to the ones broken in the former process is barrierless. The energetically preferred unzipping path is parallel to the tube axis for armchair tubes, resulting in straight zigzag-edged graphene nanoribbons. For zigzag tubes, there are two energetically equivalent unzipping directions corresponding to the opening of two types of C–C bonds tilted towards the tube axis, giving rise to helical unzipping paths. This is disadvantageous for the production of straight graphene ribbons. A local curvature modulation procedure is proposed to efficiently control the location of the initial attack and thus the shape of the produced graphene nanoribbons.
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来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











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