Open AccessFormation of a nanostructured diamond-like phase from C48 clusters: Ab initio calculations
Author(s) -
V. A. Greshnyakov,
E. A. Belenkov
Publication year - 2021
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/1155/1/012005
Subject(s) - diamond , cluster (spacecraft) , materials science , phase (matter) , fullerene , ab initio , hydrostatic equilibrium , density functional theory , diffraction , ab initio quantum chemistry methods , crystallography , structural stability , chemical physics , diamond cubic , condensed matter physics , molecular physics , nanotechnology , computational chemistry , chemistry , molecule , physics , composite material , optics , quantum mechanics , organic chemistry , structural engineering , computer science , programming language , engineering
A new fullerene-like cluster C 48 and a nanostructured cubic diamond-like phase formed from an ordered condensate of these clusters were theoretically investigated. Calculations of structures, properties and stability were performed using the density functional theory method. It was found that the new cluster should be stable under normal conditions. As a result of the hydrostatic compression of the C 48 clusters, a high-strength semiconducting diamond-like phase, called CA7, can be obtained at 26.5 GPa. The CA7 phase can be unambiguously identified experimentally using a calculated powder X-ray diffraction pattern.