Diamond-like phase formed of carbon C24 clusters

Open School-Conference of NIS Countries Ultrafine Grained and Nanostructured Materials

Greshnyakov, V.A.^1 ; Belenkov, E.A.^1

Physics Department, Chelyabinsk State University, Chelyabinsk

454001, Russia^1

关键词: Band gap width;    Cohesive energies;    Crystalline structure;    Cubic diamond;    Density functional theory methods;    Diamond-like;    Generalized gradient approximations;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/447/1/012018/pdf
DOI  :  10.1088/1757-899X/447/1/012018

来源: IOP

【 摘 要 】

The crystalline structure and some properties of the cubic diamond-like CA6 phase have been calculated by the density-functional theory method in the generalized gradient approximation. As a result of calculations, it was found that the density, cohesive energy, bulk modulus, hardness and band gap width of this phase are 2.824 g/cm3, 7.59 eV/atom, 351 GPa, and 71 GPa, respectively. The phase structure of CA6 should be stable at room temperature.