3 papers
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…
physics.chem-ph2019
Molecular hyperdynamics coupled with the nonorthogonal tight-binding approach: Implementation and validation
Konstantin P. Katin, Konstantin S. Grishakov, Alexey I. Podlivaev +1
We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structur…
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…