Energetics and structures of carbon nanorings

Feng, Cong; Liew, K.M.

doi:10.1016/j.carbon.2009.02.015

Cited by 23 publications

(26 citation statements)

References 14 publications

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“…To minimize the impact between CNTs, the lattice parameters, which are much larger than the diameter of the nanotubes, are set to a = b = 100 × 10 −10 m. Finally, the structures are optimized at different temperatures, their electron density distribution is calculated using density functional theory (DFT), and the elastic parameters of SWCNTs with different single vacancy defect ratios are calculated using the molecular dynamics method. [36][37][38][39] 3. RESULTS AND ANALYSIS…”

Section: Model and Methodsmentioning

confidence: 99%

Reconstruction Properties of a Single Vacancy in Zigzag Carbon Nanotubes and Their Effects on Elastic Properties

Yuan¹,

Liew²

2009

Jnl of Comp & Theo Nano

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The molecular dynamics method is adopted in this paper to investigate single vacancy defect reconstruction in zigzag single-walled carbon nanotubes (SWCNTs) at different temperatures, and the effects of the defect ratio on their elastic properties. The results show that there are two types of reconstruction in zigzag (9, 0) SWCNTs. A single vacancy begins to reconstruct into a 5-1DB-P configuration when the temperature is about or higher than 1600 K, and a 5-1DB-T configuration at about or higher than 2600 K. However, these reconstructions do not always take place at these temperatures, i.e., the reconstruction temperatures are discrete. For this reason, a new idea has been put forward: that there are two sets of noncontinuous potential barriers between the three dangling bond (3DB) states and the reconstructions, which correspond to the 5-1DB-P and 5-1DB-T barriers. The Young's moduli decreased with the increase of the single vacancy defect ratio in these SWCNTs, and the decreasing speed suddenly decelerates at a certain vacancy defect ratio, i.e., a platform phenomenon emerges. Based on the above results, it can be concluded that the vacancy defects can be reconstructed not only by way of temperature, but also by the defect ratios in SWCNTs.

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Section: Model and Methodsmentioning

confidence: 99%

Reconstruction Properties of a Single Vacancy in Zigzag Carbon Nanotubes and Their Effects on Elastic Properties

Yuan¹,

Liew²

2009

Jnl of Comp & Theo Nano

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show abstract

“…Hu et al [95] and He et al [38] proposed the nonlocal shell model to link the atomic structure with continuum body and further studied the wave propagation and buckling phenomenon in CNTs. Liew et al successfully carried out systematic and comprehensive researches, from atomic level to continuum approach, for studying CNTs [44,49,[66][67][68][69][113][114][115][116][117][118][119]. A multiscale method based on MD and tight-binding with a handshaking interface was developed to study the mechanical properties of CNTs [42].…”

Section: Hybrid Approaches To Bridge Different Scalesmentioning

confidence: 99%

Mechanical properties and characteristics of microtubules: A review

Liew

Xiang

Zhang

2015

Composite Structures

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“…With same theoretical methods, Min et al [18] presented strong rectification and NDR behavior in the anthrecene-based molecule and found that the distribution of charges in the molecule was responsible for the transport. Bending a nanotube for nanorings [19] and pulling long linear carbon atomic wires from carbon nanotube [14] or graphene [20,21] might be important methods for building carbon atomic nanostructures, while different monatomic rings would be regulated or reorganized from reconstructed nanoribbon edges or nanoflake [22] in the future.…”

Section: Introductionmentioning

confidence: 99%