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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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Bibliographic Details
Date:2014
Main Author: Gun'ko, V. M.
Format: Article
Language:Russian
Published: Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine 2014
Subjects:
кластерне квантовохімічне наближення
електронна структура
допований металами анатаз
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

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Chemistry, Physics and Technology of Surface

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