Abstract:
The quantum chemical modeling of new solid state structures based on a diamond lattice in which pairs of carbon atoms are replaced by B4X fragments (where B4 is a tetrahedron and X are B, C, Al or Si atoms) has been performed using density functional calculations.
Citation:
I. V. Getmanskii, R. M. Minyaev, V. V. Koval, V. I. Minkin, “Quantum chemical modeling of solid-state B4X structures containing tetrahedral B4 units with X = B, C, Al, Si”, Mendeleev Commun., 28:2 (2018), 173–175
Linking options:
https://www.mathnet.ru/eng/mendc1703
https://www.mathnet.ru/eng/mendc/v28/i2/p173
This publication is cited in the following 6 articles:
S. A. Zaitsev, Yu. I. Zaitseva, I. V. Getmanskiy, R. M. Minyaev, “Computer Simulation of Properties and Structure of Crystalline 1,6-closo-Carborane (S2B4)n”, Russ. J. Inorg. Chem., 2024
S. A. Zaitsev, Yu. I. Zaitseva, I. V. Getmanskiy, R. M. Minyaev, “Computer simulation of the properties and structure of crystalline 1,6-closo-carborane (S<sub>2</sub>B<sub>4</sub>)<sub>n</sub>”, Žurnal neorganičeskoj himii, 69:5 (2024), 751
Ayşegül Özlem Çetin Karacaoğlan, Murat Durandurdu, “Possible boron-rich amorphous silicon borides from ab initio simulations”, J Mol Model, 29:4 (2023)
Ayşegül Özlem Karacaoğlan, Murat Durandurdu, “A first principles study of amorphous and crystalline silicon tetraboride”, Materials Chemistry and Physics, 258 (2021), 123928
Iliya V. Getmanskii, Stanislav A. Zaitsev, Vitaliy V. Koval, Ruslan M. Minyaev, Vladimir I. Minkin, “Computationally Designed Crystal Structures of the Supertetrahedral Ga4C and Ga4Si Solids”, J. Phys. Chem. A, 125:30 (2021), 6556
Tatyana N. Gribanova, Ruslan M. Minyaev, Vladimir I. Minkin, Alexander I. Boldyrev, “Novel architectures of boron”, Struct Chem, 31:6 (2020), 2105
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