Investigation of the influence of Br- and As-doped silica single-wall nanotubes: Hartree–Fock method
| Autor: | Abdel-Baset H Mekky |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Materials science
Band gap Doping Hartree–Fock method Physics::Optics 02 engineering and technology Electronic structure 021001 nanoscience & nanotechnology Ring (chemistry) 01 natural sciences Molecular physics Bond length Mechanics of Materials Excited state 0103 physical sciences Molecule General Materials Science 010306 general physics 0210 nano-technology |
| Zdroj: | Bulletin of Materials Science. 41 |
| ISSN: | 0973-7669 0250-4707 |
| DOI: | 10.1007/s12034-018-1668-1 |
| Popis: | Synthesis of silica single-wall nanotubes was reported based on single-membered ring (single unit cell) with the element As. These results are supported by performing the Hartree–Fock/6-311G method. The electronic structure, optical band gaps, hardness ( $$\eta $$ ) and softness (S) are discussed. No difference in the computed bond length and angle of doped silica was found. Doping of As and Br atoms leads to a decrease in the energy gap of pure silica. This will make the silica doped with Br and As molecules not require more energy to be excited. |
| Databáze: | OpenAIRE |
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