A comparative theoretical study on the electrical and nonlinear optical properties of Li atom adsorbed on AlN and BN single-walled nanotubes
| Autor: | Xiao-Juan Ma, Jing-Juan Zhang, Qing Wei, Hai-Shun Wu, Yuan-Yuan Wu, Xiao-Li Liu, Min Zhang, Na Hou, Bing-Qiang Wang |
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| Rok vydání: | 2017 |
| Předmět: |
Nanotube
Materials science Organic Chemistry Nonlinear optics 02 engineering and technology Electron 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Catalysis 0104 chemical sciences Computer Science Applications Inorganic Chemistry Adsorption Computational Theory and Mathematics Computational chemistry Chemical physics Atom Density of states Molecular orbital Density functional theory Physical and Theoretical Chemistry 0210 nano-technology |
| Zdroj: | Journal of Molecular Modeling. 23 |
| ISSN: | 0948-5023 1610-2940 |
| DOI: | 10.1007/s00894-017-3460-3 |
| Popis: | The geometrical structures, electrical properties, and nonlinear optical (NLO) properties of AlNNT–Li and BNNT–Li nanotube systems were investigated by means of the density functional theory (DFT) method. Frontier molecular orbitals and density of states analyses show that adsorption of the Li atom can significantly narrow the wide HOMO–LUMO gaps of pure AlNNT and BNNT. The results reveal that AlNNT–Li and BNNT–Li systems containing diffuse excess electrons can be regarded as inorganic electrides. The formation of diffuse excess electrons leads to a decrease in transition energies, thereby increasing the first hyperpolarizabilities (β 0) of AlNNT–Li and BNNT–Li. This work may contribute to the development of potential high-performance NLO materials. |
| Databáze: | OpenAIRE |
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