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

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3 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)2141-2148
Number of pages8
JournalResearch on Chemical Intermediates
Volume39
Issue number5
DOIs
Publication statusPublished - 2013 May 1

Keywords

  • Carbon K4 structure
  • Cluster calculations
  • DFT

ASJC Scopus subject areas

  • Chemistry(all)

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