首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Nano-Saturn: Energetics of the Inclusion Process of C-60 into Cyclohexabiphenylene
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Nano-Saturn: Energetics of the Inclusion Process of C-60 into Cyclohexabiphenylene

机译:纳米土星:C-60引入环六联苯的包容过程的能量学

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摘要

We theoretically investigated the possibility of a carbon nanomaterial with Saturn shape (nano-Saturn) as a novel inclusion, compound consisting of C-60 and cyclohexabiphenylene based on total energy calculations using density functional theory. We found that nano Saturn is energetically stable with similar or lower total energy to that of the other C-60, inclusion compounds experimentally synthesized to date. Furthermore, the formation reaction of nano-Saturn is exothermic With an energy gain of about 0.7 eV per molecule.
机译:我们基于密度泛函理论,通过总能量计算,从理论上研究了具有土星形状的碳纳米材料(纳米土星)作为新型夹杂物的可能性,该复合物由C-60和环六联苯组成。我们发现纳米土星在能量上稳定,总能量与其他C-60(包括迄今为止通过实验合成的化合物)的总能量相似或更低。此外,纳米土星的形成反应是放热的,每个分子的能量增益约为0.7 eV。

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