Вплив розмірів та зарядового стану кластерів кремнезему на інтегральні характеристики
The model sizes of solid particles as well as used quantum chemical methods can affect results of calculations with density functional theory (DFT) methods. The aim of this study was to analyze the effects of the silica cluster sizes, a number of bound water molecules, protonation and deprotonation...
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| Date: | 2021 |
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| Main Author: | |
| Format: | Article |
| Language: | English |
| Published: |
Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine
2021
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| Subjects: | |
| Online Access: | https://www.cpts.com.ua/index.php/cpts/article/view/581 |
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| Journal Title: | Chemistry, Physics and Technology of Surface |