When the atomic number of (TiO₂)ₙ clusters increases from 7 to 9, the energy of the forbidden region (lattice gap) and its size (wavelength) change (DFT) were calculated based on the B3LYP/6-31G** basis set. These values were found to be equal to the following. For n = 7, the forbidden region energy decreases to 3.5 eV, and when n = 9, the forbidden region energy decreases to 2.95 eV. This indicates that the lattice gap decreases and the photocatalytic activity increases with increasing atomic number in the clusters. Also, the electron localization function τ (r) (ELF) and ƞ (r) and the localized orbital locator ƞ (r) (localized orbital locator, LOL) representing the state of the bonding electron clouds in the nanoclusters were topologically analyzed. High ELF values (~0.8-1.0) indicate strongly localized electrons (e.g. lone pairs, bond regions, or core electrons), while low ELF values (~0-0.3) have been found to correspond to delocalized electrons (such as conjugated p-systems).
| Mualliflar | S. Mamaziyaeva, J. Uzokov, L. Toshpulatova, N.Q. Mukhamadiev, Kh. Mukhamadieva |
|---|---|
| Jurnal | Samarqand davlat universiteti ilmiy tadqiqotlar axborotnomasi |
| Nashriyot | Самарқанд давлат университети |
| ISSN | 2091-5446, 2181-1296 |
| Nashr sanasi | 2026-01-01 |
| Jild | 1 |
| Son | 1 |
| Betlar | 75-81 |
| Til | Ingliz |
| DOI | 10.59251/2181-3973.2025.v1.138.1.3761 |
| Indeksga qo‘shilgan | 2026-09-02 |
DOI: 10.59251/2181-3973.2025.v1.138.1.3761 · Maqolaning asl sahifasi
| APA | S. Mamaziyaeva, J. Uzokov, L. Toshpulatova, N.Q. Mukhamadiev, & Kh. Mukhamadieva (2026). EVALUATION OF THE STRUCTURE AND ELECTRONIC PROPERTIES OF PHOTOCATALYTIC TiO2 NANOCLUSTERS USING QUANTUM CHEMICAL METHODS. Samarqand davlat universiteti ilmiy tadqiqotlar axborotnomasi, 1(1), 75-81. https://doi.org/10.59251/2181-3973.2025.v1.138.1.3761 |
|---|---|
| GOST (OAK) | S. Mamaziyaeva va b. EVALUATION OF THE STRUCTURE AND ELECTRONIC PROPERTIES OF PHOTOCATALYTIC TiO2 NANOCLUSTERS USING QUANTUM CHEMICAL METHODS // Samarqand davlat universiteti ilmiy tadqiqotlar axborotnomasi. – 2026. – T. 1, № 1. – P. 75-81. – DOI: 10.59251/2181-3973.2025.v1.138.1.3761. |
| MLA | S. Mamaziyaeva, J. Uzokov, L. Toshpulatova, N.Q. Mukhamadiev, and Kh. Mukhamadieva. “EVALUATION OF THE STRUCTURE AND ELECTRONIC PROPERTIES OF PHOTOCATALYTIC TiO2 NANOCLUSTERS USING QUANTUM CHEMICAL METHODS.” Samarqand davlat universiteti ilmiy tadqiqotlar axborotnomasi, 1(1), 75-81, 2026. https://doi.org/10.59251/2181-3973.2025.v1.138.1.3761 |
| Chicago | S. Mamaziyaeva, J. Uzokov, L. Toshpulatova, N.Q. Mukhamadiev, and Kh. Mukhamadieva. “EVALUATION OF THE STRUCTURE AND ELECTRONIC PROPERTIES OF PHOTOCATALYTIC TiO2 NANOCLUSTERS USING QUANTUM CHEMICAL METHODS.” Samarqand davlat universiteti ilmiy tadqiqotlar axborotnomasi, 1(1), 75-81 (2026). https://doi.org/10.59251/2181-3973.2025.v1.138.1.3761 |
| Harvard | S. Mamaziyaeva, J. Uzokov, L. Toshpulatova, N.Q. Mukhamadiev, and Kh. Mukhamadieva (2026) ‘EVALUATION OF THE STRUCTURE AND ELECTRONIC PROPERTIES OF PHOTOCATALYTIC TiO2 NANOCLUSTERS USING QUANTUM CHEMICAL METHODS’, Samarqand davlat universiteti ilmiy tadqiqotlar axborotnomasi, 1(1), 75-81. https://doi.org/10.59251/2181-3973.2025.v1.138.1.3761 |
| BibTeX | @article{smamaziyaeva2026,
title = {EVALUATION OF THE STRUCTURE AND ELECTRONIC PROPERTIES OF PHOTOCATALYTIC TiO2 NANOCLUSTERS USING QUANTUM CHEMICAL METHODS},
author = {S. Mamaziyaeva and J. Uzokov and L. Toshpulatova and N.Q. Mukhamadiev and Kh. Mukhamadieva},
journal = {Samarqand davlat universiteti ilmiy tadqiqotlar axborotnomasi},
year = {2026},
volume = {1},
number = {1},
pages = {75-81},
doi = {10.59251/2181-3973.2025.v1.138.1.3761},
url = {https://doi.org/10.59251/2181-3973.2025.v1.138.1.3761}
} |
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