Theoretical DFT study on structure and chemical activity of new carbon K4 clusters
Theoretical DFT study on structure and chemical activity of new carbon K4 clusters
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DOI：
10.1007/s11164-012-0746-z
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发表时间：
2013-05
影响因子：
3.3
通讯作者：
N. U. Zhanpeisov
中科院分区：
文献类型：
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作者：
N. U. Zhanpeisov
团簇方法已经被应用于模拟有限大小的碳K4结构，该结构是从一个大的晶体结构中切割出来的。后者的K4晶体结构代表了碳的第四种同素异形体，由于其相似的十角环和非常高的对称性，仅次于钻石、石墨和碳黑。应用团簇方法的优点已被充分利用，以揭示该化合物的微小性质。据我们所知，目前还没有对碳K4晶体或其某些修饰结构进行系统的团簇计算。我们的密度泛函计算指出了创建、稳定和表征这种新的碳K4结构的可能方法。
The cluster approach has been applied to mimic a finite-size carbon K4 structure created by cutting a piece from a large crystalline structure. The latter K4 crystal structure represents the fourth allotrope of carbon after diamond, graphite, and carbon black due to its similar decagonal rings and very high symmetry. The advantages of applying the cluster approach have been fully exploited to shed light on the tiny properties of this compound. To the best of our knowledge, there are no systematic cluster calculations for carbon K4 crystal or for some its modified structures. Our DFT calculations indicate possible ways to create, stabilize, and characterize this new carbon K4 structure.