A density functional study on nitrogen-doped carbon clusters C nN3-(n=1-8)

Mingdan Chen*, Jianwen Liu, Li Dang, Qianer Zhang, Chak Tong AU

*Corresponding author for this work

Research output: Contribution to journalJournal articlepeer-review

11 Citations (Scopus)


Using molecular graphics software, we designed numerous models of C nN3 (n= 1-8). Geometry optimization and calculation on vibration frequency were carried out by the B3LYP density functional method. After comparison of structure stability, we found that the structures of ground-state CN3- and C2N3 - are bent chains with a nitrogen atom at either end, whereas when n = 3-8, the ground-state clusters show three branches, each with a nitrogen atom located at the end. When n= 5-8, the longest branch of CnN 3- is polyacetylenelike. When n = 5 or 7, the longest branch is connected to the central sp2 carbon in a nonlinear manner. The CnN3-(n= 1 -8) with an even number of carbon atoms are more stable than those with odd numbers, matching the peak pattern observed in laser-induced mass spectra of CnN 3-. The trend of such odd/even alternation is explained based on concepts of bonding characteristics, electron affinities, and incremental binding energies.

Original languageEnglish
Article number7
Pages (from-to)11661-11667
Number of pages7
JournalJournal of Chemical Physics
Issue number23
Publication statusPublished - 15 Dec 2004

Scopus Subject Areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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