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Research Papers

The Edge-Related Mechanical Properties of Fluorographene Nanoribbons

[+] Author and Article Information
Mingxing Shi

Applied Mechanics and Structure Safety
Key Laboratory of Sichuan Province,
School of Mechanics and Engineering,
Southwest Jiaotong University,
Chengdu, Sichuan 610031, China
e-mail: shimingxing1972@163.com

Qianhua Kan, Guozheng Kang

Applied Mechanics and Structure Safety
Key Laboratory of Sichuan Province,
School of Mechanics and Engineering,
Southwest Jiaotong University,
Chengdu, Sichuan 610031, China

Zhendong Sha

International Center for Applied Mechanics,
State Key Laboratory for Strength and
Vibration of Mechanical Structures,
Xi'an Jiaotong University,
Xi'an, Shaanxi 710049, China

1Corresponding author.

Contributed by the Applied Mechanics Division of ASME for publication in the JOURNAL OF APPLIED MECHANICS. Manuscript received January 18, 2015; final manuscript received February 10, 2015; published online February 26, 2015. Editor: Yonggang Huang.

J. Appl. Mech 82(4), 041007 (Apr 01, 2015) (7 pages) Paper No: JAM-15-1023; doi: 10.1115/1.4029799 History: Received January 18, 2015; Revised February 10, 2015; Online February 26, 2015

The edge-related mechanical properties of fluorographene nanoribbons are investigated by means of first-principles calculations. It is found that for the four selected types of ribbons, edge energy quickly reaches a plateau when the width of ribbons exceeds 10 Å and then slowly increases at a rather small rate. Compressive and tensile edge stresses are found in ribbons with armchair and zigzag edges, respectively. The edge stresses are width dependent and also evidently smaller than those of graphene nanoribbons. This is understood to be due to the thickness effect of the two-dimensional (2D) layer structure of fluorographene. The in-plane stiffness and residual strains are also obtained for the selected fluorographene nanoribbons. The calculated in-plane stiffness gradually decreases as the ribbon width increases and approaches the counterpart of bulky fluorographene. Tensile and compressive residual strains led to armchair- and zigzag-edged fluorographene nanoribbons due to their different edge stresses, and both of them approach vanishing as the width increases since a larger width is equivalent to a larger stretch stiffness.

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Figures

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Fig. 1

(a) Nine primitive cell units (diamond box with dashed line edges) of bulky fluorographene with lattice parameter a, carbon and fluorine atoms are indicated by dark gray and white balls, respectively. One conventional cell unit (rectangle box with dot red line edges) is included to show the two orthogonal in-plane directions: armchair and zigzag. (b) Bond lengths (units: Å) and angles between bonds in the atomic structure of bulky fluorographene in fully relaxed state.

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Fig. 6

Residual strains of the four types of fluorographene ribbons as the width increases

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Fig. 5

Effective in-plane stiffness of the four types of fluorographene ribbons as the width increases

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Fig. 2

(a) A conventional cell unit of bulky fluorographene (Lx0 × Ly0). (b) and (c) The fluorographene nanoribbons with symmetric and asymmetric armchair edges, respectively. (d) and (e) The fluorographene nanoribbons with symmetric and asymmetric zigzag edges, respectively. Dashed line edges in all boxes indicate periodic boundaries in the supercell, solid line edges instead refer to cuttings of all the bonds intersected. In (b) a ribbon's width is determined as the distance between two equivalent carbon atoms on opposite edges. In (c) the width direction is indicated as the arrow pointing from one edge directly to the other.

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Fig. 4

(a) Edge stress of the four types of fluorographene nanoribbons as the width increases. (b) Configurations of selected armchair- and zigzag-edged fluorographene nanoribbons.

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Fig. 3

(a) Energy density and (b) edge energy of the four types of fluorographene nanoribbons. In (a) the yellow attenuation curve is based on the fitted function given by Eq. (4) from the data of ribbons with symmetric armchair edges, in (b) the yellow curve is given according to Eq. (6) (see text for details).

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