Theoretical investigation

E. A. Belenkov ; V. A. Greshnyakov

Čelâbinskij fiziko-matematičeskij žurnal, Tome 4 (2019) no. 4, pp. 472-480.

Résumé

The results of a theoretical investigation on the stability of a new endohedral $\rm Li@C_{24}$ cluster are presented. The first-principle calculations showed that this cluster is stable at the room temperature. At temperatures close to the absolute zero, comprehensive compression of fullerite from $\rm Li@C_{24}$ clusters leads to polymerization of the clusters when the pressure reaches $0.2$ GPa. During the polymerization, a diamond-like $\rm CA4-LiC_{24}$ phase can form. This pressure value is an order of magnitude lower than the pressure value at which the diamond-like $\rm CA4$ phase can be obtained from $\rm C_{24}$ clusters.

Détail

Keywords: fullerene, endohedral cluster, diamond-like carbon, first-principle calculations, phase transition, electronic structure.

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