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Chemical bonding between thorium and novel BN nanomaterialsстатья
- Авторы: Kurelchuk U.N., Nikolaev A.V., Borisyuk P.V., Tkalya E.V.
- Журнал: Journal of Applied Physics
- Том: 132
- Номер: 12
- Год издания: 2022
- Издательство: AIP Publishing
- Местоположение издательства: United States
- Первая страница: 124302
- DOI: 10.1063/5.0102419
- Аннотация: We study the nature of chemical bonding of the thorium atom with novel BN-based nanomaterials: fullerenes B30N30, B12N8, B8N12, andthe BN analog of coronene—B12N12H12, used as a representative molecular fragment of the two dimensional hexagonal BN-sheet. Our abinitio calculations are performed within the dispersion-corrected density functional approach with a hybrid exchange-correlation potential.The smallest 20-atom BN-fullerenes B12N8, B8N12 proposed by us are shown to be stable and should be observable experimentally.Thorium is found at the center of these structures pushing the outer shell of atoms farther away. The shape of the B12N8-cage in Th@B12N8is conserved, while the shape of the B8N12 molecule in Th@B8N12 is largely deformed. The initially planar structure of B12N12H12 in thepresence of thorium becomes corrugated, demonstrating pronounced off-plane displacements under the thorium atom. Other four-valentmetals (Ti, Zr, and Hf) also cause off-plane displacements of B and N atoms albeit to a much smaller scale. In the 60-atom fullereneB30N30, which is the BN analog of C60, two conformations of Th@B30N30 are found: one is with thorium facing the hexagon with one B–Band one N–N covalent bonds and a second, lying 0.79 eV higher, with thorium close to the center of pentagon with one B–B covalent bond.
- Добавил в систему: Николаев Александр Васильевич