期刊
NANOSCALE
卷 5, 期 22, 页码 11132-11138出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3nr03558a
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资金
- Fundamental Research Funds for the Central Universities [13CX06001A, 14CX02025A, 13CX05004A, 13CX05009A]
- China University of Petroleum for Postgraduate Technology Innovation Project [CX2013024]
We demonstrate by molecular dynamic (MD) simulations that patterned partially hydrogenated graphene (C4H) can self-assemble at room temperature. The main driving force of the self-assembly of C4H is due to the one-sided distribution of hydrogen and the corresponding asymmetric orientation of sp3 bonding, there exists strong electrostatic repulsion between the relatively close H atoms. The simulations show that C4H can self-assemble into various carbon nanoscroll (CNS) structures, this is mainly controlled by its geometry (size and aspect ratio). And the carbon nanotube (CNT) is a good candidate to activate and guide C4H to form CNS, whose core size can be controlled. Meanwhile, a novel CNT/C4H core/shell composite nanostructure is also formed. The theoretical results shed important light on a feasible approach to fabricate high-quality CNS and other novel nanostructures including core/shell structures, which hold great potential applications in optics, optoelectronic devices, hydrogen storage, sensors, and energy storage in supercapacitors or batteries.
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