English

Properties of atomic intercalated carbon K4 crystals

Materials Science 2011-03-23 v1

Abstract

The stability of atomic intercalated carbon K4K_{4} crystals, XC2_{2} (X=H, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl, K, Ca, Ga, Ge, As, Se, Br, Rb or Sr) is evaluated by geometry optimization and frozen phonon analysis based on first principles calculations. Although C K4K_{4} is unstable, NaC2_{2} and MgC2_{2} are found to be stable. It is shown that NaC2_{2} and MgC2_{2} are metallic and semi conducting, respectively.

Keywords

Cite

@article{arxiv.0911.1526,
  title  = {Properties of atomic intercalated carbon K4 crystals},
  author = {Masahiro Itoh and Seiichi Takami and Yoshiyuki Kawazoe and Tadafumi Adschiri},
  journal= {arXiv preprint arXiv:0911.1526},
  year   = {2011}
}