Thermodynamic stability and electronic structure of small carbon nitride nanotubes

John Hales*, Amanda S. Barnard

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

23 Citations (Scopus)

Abstract

In order to tune the electronic properties of carbon-based nanotubes, attention is now turning to new avenues based on chemical manipulation. The introduction of nitrogen at either doping or alloying concentrations has been shown to give rise to new tubular structures and desirable electronic properties, but a detailed understanding of the strain and thermodynamic properties is still lacking. In this paper a systematic computational study of the structure and thermodynamics of small CxN nanotubes is presented (x = 1, 2, 3, 5, and 7). The aim of this work is to investigate which stoichiometries and atomic distributions are likely to be stable under ambient and operating conditions, thereby offering viable candidates for future synthesis efforts. In addition to this, the electronic properties of stable structures are briefly examined, to establish whether small carbon nitride nanotubes may be tailored for emerging technological applications.

Original languageEnglish
Article number144203
JournalJournal of Physics Condensed Matter
Volume21
Issue number14
DOIs
Publication statusPublished - 2009
Externally publishedYes

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