3D hybrid carbon composed of multigraphene bridged by carbon chains
3D hybrid carbon composed of multigraphene bridged by carbon chains
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由碳链桥接的多层石墨烯组成的 3D 混合碳
DOI：
10.1063/1.5019339
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发表时间：
2018
期刊：
影响因子：
1.6
通讯作者：
He Julong
中科院分区：
文献类型：
--
作者：
Liu Lingyu;Hu Meng;Liu Chao;Shao Cancan;Pan Yilong;Ma Mengdong;Wu Yingju;Zhao Zhisheng;Gao Guoying;He Julong
碳元素具有各种稳定和亚稳定的同素异形体，其中一些已被应用于不同的领域。碳链和石墨二炔的实验证据已被报道。在这里，我们揭示了一个迷人的碳同素异形体与sp-，sp2-和sp3-杂化碳原子使用新开发的从头算粒子群优化算法的晶体结构预测的奥秘。这种结晶同素异形体，即m-C12，可以被视为与多石墨烯和碳链交织在一起的编织网状结构。m-C12满足动态和机械稳定性的标准，并且在能量上比碳炔和石墨二炔更稳定。B/G和泊松比的分析表明，这种同素异形体是韧性的。值得注意的是，m-C12是具有1.13 K的Tc的超导碳，这在碳同素异形体家族中是罕见的。
The element carbon possesses various stable and metastable allotropes; some of them have been applied in diverse fields. The experimental evidences of both carbon chain and graphdiyne have been reported. Here, we reveal the mystery of an enchanting carbon allotrope with sp-, sp2-, and sp3-hybridized carbon atoms using a newly developed ab initio particle-swarm optimization algorithm for crystal structure prediction. This crystalline allotrope, namely m-C12, can be viewed as braided mesh architecture interwoven with multigraphene and carbon chains. The m-C12 meets the criteria for dynamic and mechanical stabilities and is energetically more stable than carbyne and graphdiyne. Analysis of the B/G and Poisson’s ratio indicates that this allotrope is ductile. Notably, m-C12 is a superconducting carbon with Tc of 1.13 K, which is rare in the family of carbon allotropes.