Theoretical DFT study on structure and chemical activity of new carbon K4 clusters

被引：0
作者：
Nurbosyn U. Zhanpeisov
机构：
[1] Tohoku University,Institute for International Education & Department of Chemistry, Graduate School of Science
来源：
Research on Chemical Intermediates | 2013年 / 39卷
关键词：
DFT; Carbon K4 structure; Cluster calculations;
D O I：
暂无
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学科分类号：
摘要：
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.
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页码：2141 / 2148
页数：7
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