Crystalline and electronic structures of the molecular solid C 50 Cl 10 : First-principles calculation

Qing-Bo Yan, Qing-Rong Zheng, and Gang Su*

College of Physical Sciences, Graduate University of Chinese Academy of Sciences, P.O. Box 4588, Beijing 100049, China

Received 7 December 2005; revised manuscript received 1 March 2006; published 24 April 2006

ABSTRACT

A molecular solid C50Cl10 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 shown to be 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 C50Cl10 are presented. The results show that C50Cl10 molecules can form either a hcp or fcc indirect-gap band insulator or an insulating hexagonal monolayer.

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  • Received 7 December 2005

DOI:https://doi.org/10.1103/PhysRevB.73.165417

©2006 American Physical Society