Please use this identifier to cite or link to this item:
|Title:||A molecular dynamics investigation on thermal conductivity of graphynes|
|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|
|Appears in Collections:||Staff Publications|
Show full item record
Files in This Item:
There are no files associated with this item.
checked on Feb 15, 2018
WEB OF SCIENCETM
checked on Jan 30, 2018
checked on Feb 19, 2018
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.