Reactive molecular dynamics simulation of the amorphous carbon growth: Effect of the carbon triple bonds
Computational Materials Science(2019)
摘要
•The effect of carbon triple bonds in ReaxFF on amorphous carbon (a-C) was studied.•Triple bond stabilization term in ReaxFF played decisive role on the growth of a-C.•Triple bond stabilization energy dominated the generation of CC dimers and triple bond-terminated chains.•The optimal triple bond energy value was suggested by ab-initio and MD calculations.
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关键词
Triple bond,Dynamic growth,Amorphous carbon,Molecular dynamics,ReaxFF potential
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