Crystalline and Electronic Structures of Molecular Solid C$_{50}$Cl$% _{10}$: First-Principles Calculation

Details Crystalline and Electronic Structures of Molecular Solid C$_{50}$Cl$% _{10}$: First-Principles Calculation Crystalline and Electronic Structures of Molecular Solid C$_{50}$Cl$% _{10}$: First-Principles Calculation

2005-11-22

arxiv.org/abs/cond-mat/0511530v2

Phys. Rev. B 73, 165417 (2006)

Physics

Condensed Matter

Materials Science

5 pages, 6 figures

Scientific paper

10.1103/PhysRevB.73.165417

A molecular solid C$_{50}$Cl$_{10}$ with possible crystalline structures, including the hexagonal-close-packed (hcp) phase, the face-centered cubic (fcc) phase, and a hexagonal monolayer, is predicted in terms of first-principles calculation within the density functional theory. The stable structures are determined from the total-energy calculations, where the hcp phase is uncovered more stable than the fcc phase and the hexagonal monolayer in energy per molecule. The energy bands and density of states for hcp and fcc C$_{50}$Cl$_{10}$ are presented. The results show that C$_{50}$Cl% $_{10}$ molecules can form either a hcp or fcc indirect-gap band insulator or an insulating hexagonal monolayer.

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