Open AccessAb initio calculations of the formation polymerized fullerite from endohedral clusters Li@C24
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 - 10.1088/1742-6596/1399/2/022022
Subject(s) - diamond , cluster (spacecraft) , polymerization , ab initio , materials science , phase (matter) , ab initio quantum chemistry methods , high pressure , crystallography , chemical physics , computational chemistry , thermodynamics , molecular physics , atomic physics , chemistry , molecule , metallurgy , physics , polymer , composite material , organic chemistry , computer science , programming language
First-principle calculations of a new endohedral cluster Li@C 24 proved its stability at room temperature. In the case of bulk compression of fullerite Li@C 24 , polymerization leading to the formation of a diamond-like LiC 24 structure occurs at a pressure of 0.18 GPa. This pressure is an order of magnitude lower than the pressure at which diamond-like CA4 phase can form from clusters C 24 .