Open AccessInvestigation of a new C24 cluster for obtaining diamond-like phases: first-principle calculations
Author(s) -
V. A. Greshnyakov,
E. A. Belenkov
Publication year - 2019
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1410/1/012031
Subject(s) - cluster (spacecraft) , diamond , fullerene , materials science , diffraction , phase (matter) , crystallography , work (physics) , chemical physics , molecular physics , thermodynamics , chemistry , physics , optics , metallurgy , organic chemistry , computer science , programming language
In this work, first-principle calculations of the structure of a new fullerene-like C 24 cluster are carried out. The surface of this cluster is formed of four- and six-membered atomic rings. It is established that these clusters should be stable under normal conditions. A simple cubic fullerite based on the C24 clusters can be used to synthesize the diamond-like CA4 phase under bulk compression up to 4.8 GPa. In addition, X-ray diffraction patterns of the «fullerite C 24 → CA4 phase» structural transition are calculated.