Structural and electronic properties of neutral and charged Ca 8C12 metal carbides

Gang Chen, Qi Peng, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)


This Letter reports our detailed first-principles study on neutral and charged Ca8C12 clusters. Except a compact structure owning geometrical characters of the CaC2 bulk, all the other low-lying structures within 0.2 eV in relative total energy are hollow configurations. Most of the low-lying structures are calculated to be magnetic. The ground states are a D3d flat structure, a compact structure, and a D 3d hollow cage-like structure for Ca8C12, Ca8C12-, and Ca8C12+ clusters, respectively. The net charge on Ca ion, except the dangling one of the compact structure, is calculated to be around +1.4e.

Original languageEnglish
Pages (from-to)260-264
Number of pages5
JournalChemical Physics Letters
Issue number4-6
Publication statusPublished - 2011 May 9

ASJC Scopus subject areas

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


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