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 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Research on Chemical Intermediates Springer Journals

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

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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
D.O.I.
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 IntermediatesSpringer Journals

Published: Aug 15, 2012

References

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