Електронна структура допованого металами анатазу, що розрахована з періодичними граничними умовами і в кластерному наближенні
Changes in the electronic structure of anatase doped with 3d and 4d metals, Sr, Ca and B/N were analyzed using a cluster approach (PM7, DFT, ab initio methods) and periodic boundary conditions (DFTB+, PM7 using super-cells with 18, 48, 64 and 108 TiO2 units). Most appropriate results were obtained u...
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| Date: | 2014 |
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| Main Author: | |
| Format: | Article |
| Language: | Russian |
| Published: |
Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine
2014
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| Subjects: | |
| Online Access: | https://www.cpts.com.ua/index.php/cpts/article/view/270 |
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| Journal Title: | Chemistry, Physics and Technology of Surface |