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- Publisher
- Springer Journals
- Copyright
- Copyright © 2012 by Springer Science+Business Media B.V.
- Subject
- Chemistry; Catalysis; Physical Chemistry; Inorganic Chemistry
- ISSN
- 0922-6168
- eISSN
- 1568-5675
- DOI
- 10.1007/s11164-012-0746-z
- Publisher site
- See Article on Publisher Site
Abstract
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.
Journal
Research on Chemical Intermediates – Springer Journals
Published: Aug 15, 2012