First-principles study on Ca8Cn (n ≤ 12) and CamC12 (m ≤ 8) metal carbides

Gang Chen, Qi Peng, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)


We performed an extensive structure optimization for small Ca 8Cn (n≤12) and CamC12 (m≤8) clusters by using density functional theory. The structure would gain CaC 2 bulk characters for Ca8Cn with n≥7 and CamC12 with m≥6, respectively. Two cage-like structures were found and their structural stability was evaluated by molecular dynamics simulations. The Ca 4s valence electrons are donated to the π orbitals of dicarbon and part of the donated electrons is back donated to the Ca 3d split orbitals. Both Ca and C atoms contribute to the magnetic properties. The net charge on Ca analyzed with Bader technique is about +1.4e.

Original languageEnglish
Pages (from-to)994-999
Number of pages6
JournalPhysics Letters, Section A: General, Atomic and Solid State Physics
Issue number6
Publication statusPublished - 2011 Feb 7


  • Ca-decorated carbon materials
  • Cluster
  • First-principles calculation
  • Hydrogen storage
  • Nanostructure

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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