Nano-Saturn: Energetics of the Inclusion Process of C60 into Cyclohexabiphenylene
Nano-Saturn: Energetics of the Inclusion Process of C60 into Cyclohexabiphenylene
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Nano-Saturn：C60 包合环六联苯过程的能量学
DOI：
10.1021/acs.jpcc.5b00449
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发表时间：
2015
期刊：
影响因子：
3.7
通讯作者：
Susumu Okada
中科院分区：
文献类型：
--
作者：
Shota Kigure;Haruka Omachi;Hisanori Shinohara;Susumu Okada
基于密度泛函理论的总能量计算，我们从理论上研究了具有土星形状的碳纳米材料(纳米土星)作为一种新型的由C60和环己联苯组成的包合物的可能性。我们发现，纳米土星在能量上是稳定的，与迄今为止实验合成的其他C60包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。
We theoretically investigated the possibility of a carbon nanomaterial with Saturn shape (nano-Saturn) as a novel inclusion compound consisting of C60and 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 C60inclusion 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.