期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 3, 期 15, 页码 2003-2008出版社
AMER CHEMICAL SOC
DOI: 10.1021/jz300625t
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资金
- JAEA Research fellowship
- Russian Ministry of Education and Science [16.552.11.7014]
- Grants-in-Aid for Scientific Research [24760033, 22740206, 22760033] Funding Source: KAKEN
The atomic and electronic structure of narrow zigzag nanoribbons with finite length, consisting of graphene terminated by fluorine on one side, hexagonal (h) h-BN, and h-SiC were studied with density functional theory. It is found that the asymmetry of nanoribbon edges causes a uniform curvature of the ribbons due to structural stress in the aromatic ring plane. Narrow graphene nanoribbons terminated with fluorine on one side demonstrate a considerable out-of-plane bend, suggesting that the nanoribbon is a fraction of a conical surface. It is shown that the intrinsic curvature of the narrow nanoribbons destroys the periodicity and results in a systematic cancellation of the dipole moment. The in- and out- of-plane curvature of thin arcs allows their closure in nanorings or cone fragments of giant diameter. Using the fragment molecular orbital method, we optimized the structure of a planar giant arc and a closed ring of h-BN with a diameter of 105 nm.
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