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cond-mat.mtrl-sci2020
All-nitrogen cages and molecular crystals: Topological rules, stability, and pyrolysis paths
Konstantin Katin, Valeriy Merinov, Alexey Kochaev +2
We have combined ab initio molecular dynamics with the intrinsic reaction coordinate in order to investigate the mechanisms of stability and pyrolysis of N-- N fuller…
cond-mat.mtrl-sci2019
Silicon rebirth: Metallic prismane allotropes of silicon for the next-gen technologies
Konstantin Katin, Konstantin Grishakov, Margarita Gimaldinova +1
We report the prediction of metallic quasione-dimensional -hybridized silicon allotropes in the form of prismanes. Silicon prismanes or polysilaprismanes are the silicon na…