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| Paper IPM / Physic / 15662 |
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In this work, we show a new approach to modify the structural configuration of phenolic resin (PR) oligomers (known as a non-graphitizable carbon precursor) to favorably persuade the development of graphitized regions inside the carbonaceous matrix. Such condition is set up by strong interaction of the benzene rings of Emodin as a planar polyaromatic hydrocarbon molecule with those of phenolic resin oligomers. Our detailed studies, stemming from ab initio density functional theory, have confirmed that establishment of strong interaction between PR oligomers and emodin leads to spatial planarization and parallel stacking of the former resulting in a favorable structural arrangement for the development of highly graphitized regions after the carbonization process. The agreement between our parameter-free simulation results and experiments presents a clear understanding about the role of emodin in improvement the graphitization process. We believe that this study could possibly open a new path to modify the spatial configurations of some of the organic compounds of complex 3D structures in the liquid state using appropriate molecules as structure directing agents.
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