A molecular dynamics investigation on thermal conductivity of graphynes
A molecular dynamics investigation on thermal conductivity of graphynes
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DOI：
10.1016/j.commatsci.2012.07.044
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发表时间：
2012-12
影响因子：
3.3
通讯作者：
Yingyan Zhang;Q. Pei;C. Wang
中科院分区：
文献类型：
--
作者：
Yingyan Zhang;Q. Pei;C. Wang
石墨烯是石墨烯的同素异形体，具有sp和sp2杂化碳原子。本文采用分子动力学方法模拟了四种不同的石墨烯（α、β、γ和6，6，12-石墨烯）的导热性能。四种石墨炔结构之间的差异在于炔键（三键碳键）的不同百分比。在石墨炔中的炔键的存在下，发现作为相关的低原子密度的结构和弱的单键的炔键的结果，导致显着减少的TC。在所研究的四种石墨炔中，6，6，12-石墨炔在TC中表现出最明显的方向各向异性。除结构外，还发现外加应变和温度对石墨烯的相变温度也有影响。
Graphyne is an allotrope of graphene with both sp and sp2hybridized 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.