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Ab initio and DFT studies on tautomerism of indazole in gaseous and aqueous phases |
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| Authors: | K Anandan P Kolandaivel andR Kumaresan |
| Institution: | Department of Physics, Middle East Technical University, 06531, Ankara, Turkey |
| Abstract: | Electronic structure of optimized Ge5, Ge17, Ge5–O and Ge5 embedded in SiO2 nanoparticles have been studied by density functional theory to find out the effect of cluster size and Ge–O bond(s) on the optical energy gap between LUMO and HOMO. It was found that the optical energy gap depends on both cluster size and the number of Ge–O bonds nonlinearly. The optical energy gap was found to be in visible light range when the Ge5 nanoparticle has been embedded in SiO2 matrix. |
| Keywords: | Germanium nanoclusters Ge5 nanoparticle Ge5–O nanoparticles Density functional theory B3LYP HOMO LUMO |
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