How to identify haeckelite structures: A theoretical study of their electronic and vibrational properties

X. Rocquefelte, G. M. Rignanese, V. Meunier, H. Terrones, Mauricio Terrones Maldonado, J. C. Charlier

Research output: Contribution to journalArticlepeer-review

52 Scopus citations

Abstract

First-principles (FP) calculations of the electronic and vibrational properties of three different Haeckelite structures have been performed. The relatively low cohesive energies (when compared to C60) of these phases suggest the possible synthesis of such novel carbon arrangements. In agreement with previous tight-binding calculations (Terrones, H.; Terrones, M.; Hernandèz, E.; Grobert, N.; Charlier, J.-C.; Ajayan, P. M. Phys. Rev. Lett. 2000, 84, 1716), the Haeckelite structures exhibit a clear metallic behavior. In addition, within the ab initio framework, we predict the IR and Raman frequencies, which constitute the fingerprint of their structure and allow for their unambiguous identification. STM images and quantum conductances of various tubular Haeckelite structures are also calculated within a tight-binding framework. The three investigated Haeckelite structures are shown to be good candidates of conducting wires with great potential in nanoelectronics. The results presented here provide a catalog of properties that will aid in the identification of other Haeckelite structures as well as carbon systems containing pentagonal and heptagonal defects.

Original languageEnglish (US)
Pages (from-to)805-810
Number of pages6
JournalNano letters
Volume4
Issue number5
DOIs
StatePublished - May 1 2004

All Science Journal Classification (ASJC) codes

  • Bioengineering
  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanical Engineering

Fingerprint Dive into the research topics of 'How to identify haeckelite structures: A theoretical study of their electronic and vibrational properties'. Together they form a unique fingerprint.

Cite this