First-principles investigation on the geometry and electronic structure of the three-dimensional cuboidal C(60) polymer

Jianjun Yang; John S Tse; Toshiaki Iitaka

doi:10.1063/1.2771162

First-principles investigation on the geometry and electronic structure of the three-dimensional cuboidal C(60) polymer

J Chem Phys. 2007 Oct 7;127(13):134906. doi: 10.1063/1.2771162.

Authors

Jianjun Yang¹, John S Tse, Toshiaki Iitaka

Affiliation

¹ Department of Physics and Engineering Physics, University of Saskatchewan Saskatoon, Saskatchewan S7N 5E2, Canada.

PMID: 17919053
DOI: 10.1063/1.2771162

Abstract

The structural stability and electronic properties of the recently characterized three-dimensional (3D) cuboid-shaped C(60) polymer are studied using periodic ab initio density functional methods. It is shown that the experimentally observed structure is metastable and not fully relaxed from the high pressure state. A second polymorph, which is more stable than the experimental structure, is identified from the calculations. This new structure differs from the observed structure in the number of fourfold-coordinated atoms per C(60) molecule. Both structures are found to be metallic with bulk moduli only about one-third that of diamond. The cuboidal C(60) is not the long sought after superhard 3D carbon polymer; however, the two polymorphs studied here reveal unusual electronic band structures that might suggest interesting electronic properties.