Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.commatsci.2012.07.044
Title: A molecular dynamics investigation on thermal conductivity of graphynes
Authors: Zhang, Y.Y.
Pei, Q.X.
Wang, C.M. 
Keywords: Acetylenic linkage
Graphyne
Molecular dynamics
Temperature
Tension
Thermal conductivity
Issue Date: Dec-2012
Source: Zhang, Y.Y., Pei, Q.X., Wang, C.M. (2012-12). A molecular dynamics investigation on thermal conductivity of graphynes. Computational Materials Science 65 : 406-410. ScholarBank@NUS Repository. https://doi.org/10.1016/j.commatsci.2012.07.044
Abstract: Graphyne is an allotrope of graphene with both sp and sp 2 hybridized carbon atoms. In this paper, molecular dynamics simulations are carried out on four different graphynes (α, β, γ, and 6,6,12-graphenes) to explore their thermal conductivity (TC). The difference between the four graphyne structures lies in the different percentages of the acetylenic linkages (triple-bonded carbon linkages). The presence of the acetylenic linkages in graphynes is found to cause a significant reduction in the TC as a result of the associated low atom density in the structures and weak single bonds in the acetylenic linkages. Among the four graphynes considered, the 6,6,12-graphyne shows the most obvious directional anisotropy in the TC. Beside the structure, external strain and temperature are also found to affect the TC of graphynes. © 2012 Elsevier B.V. All rights reserved.
Source Title: Computational Materials Science
URI: http://scholarbank.nus.edu.sg/handle/10635/90895
ISSN: 09270256
DOI: 10.1016/j.commatsci.2012.07.044
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