Intrinsic Edge Asymmetry in Narrow Zigzag Hexagonal Heteroatomic Nanoribbons Causes their Subtle Uniform Curvature
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- 作者：Pavel V. Avramov ; Dmitri G. Fedorov ; Pavel B. Sorokin ; Seiji Sakai ; Shiro Entani ; Manabu Ohtomo ; Yoshihiro Matsumoto ; Hiroshi Naramoto
- 刊名：The Journal of Physical Chemistry Letters
- 出版年：2012
- 出版时间：August 2, 2012
- 年：2012
- 卷：3
- 期：15
- 页码：2003-2008
- 全文大小：331K
- 年卷期：v.3,no.15(August 2, 2012)
- ISSN：1948-7185
文摘
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.