Geodesic
Theoretical investigation of a new
Čelâbinskij fiziko-matematičeskij žurnal, Tome 6 (2021) no. 4, pp. 464-474

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With using the density functional theory method, the structure of a new carbon cluster C${}_{48}$, consisting of sp${}^2$-hybridized atoms, is studied. It is found that this cluster should be stable at 300 K. As a result of bulk compression of a simple cubic condensate of C${}_{48}$ clusters or endohedral Li@C${}_{48}$ clusters in the pressure range from 28 to 32 GPa, a cubic diamond-like phase can be formed. The structure of this cubic phase contains pores with a maximum diameter of 5.67 Å. The diamond-like phase must be stable up to 400 K. The results of the calculations show that this phase can be a wide-gap semiconductor with a band gap of 3.35 eV, a bulk modulus of 269.7 GPa, and a hardness of 54.6 GPa. For the experimental identification of the C${}_{48}$ clusters and the cubic diamond-like phase, X-ray powder diffraction patterns are simulated.
Keywords: fullerene-like cluster, diamond-like phase, atomic structure, electronic properties, phase transition, modeling. 
@article{CHFMJ_2021_6_4_a6,
     author = {V. A. Greshnyakov and E. A. Belenkov},
     title = {Theoretical investigation of a new},
     journal = {\v{C}el\^abinskij fiziko-matemati\v{c}eskij \v{z}urnal},
     pages = {464--474},
     publisher = {mathdoc},
     volume = {6},
     number = {4},
     year = {2021},
     language = {ru},
     url = {http://geodesic.mathdoc.fr/item/CHFMJ_2021_6_4_a6/}
}
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V. A. Greshnyakov; E. A. Belenkov. Theoretical investigation of a new. Čelâbinskij fiziko-matematičeskij žurnal, Tome 6 (2021) no. 4, pp. 464-474. http://geodesic.mathdoc.fr/item/CHFMJ_2021_6_4_a6/