Planarization of B20 clusters by Si and C atom substitution
| Autor: | Qiquan Luo, Yi De Li, Shou Guo Huang, Qi Liang Lu |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Chemistry
General Physics and Astronomy Charge density Charge (physics) 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Ring (chemistry) 01 natural sciences 0104 chemical sciences Crystallography Chemical-mechanical planarization Atom Physics::Atomic and Molecular Clusters Cluster (physics) Density functional theory Physical and Theoretical Chemistry 0210 nano-technology Quantum |
| Zdroj: | Phys. Chem. Chem. Phys.. 19:28434-28438 |
| ISSN: | 1463-9084 1463-9076 |
| Popis: | An optimization strategy combining a global semi-empirical quantum mechanical search and all-electron density functional theory was adopted to determine the lowest energy structures of B19Si and B19C clusters. The planarization of a B20 cluster by Si and C atom substitution was observed. The structural transition was from the double-ring tubular B20 to an almost perfect planar B19Si and a quasi-planar bowl B19C. B19Si possessed a geometry with a central B atom surrounded by a six-membered ring and a 13-atom outer ring. B19C adopted a geometry with a B5C six-membered hole. Both Si and C atoms occupied peripheral positions. The observed planarization may be attributed to sp2 hybridization, changes in the peripheral bonding, and structural mechanics. Some properties, including the HOMO–LUMO gaps, on-site charge on Si and C atoms, and deformed charge distribution, were discussed. |
| Databáze: | OpenAIRE |
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