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Эта публикация цитируется в 19 научных статьях (всего в 19 статьях)
Изготовление, обработка, тестирование материалов и структур
Application of B$_{12}$N$_{12}$ and B$_{12}$P$_{12}$ as two fullerene-like semiconductors for adsorption of halomethane: density functional theory study
Ali Shokuhi Rad Department of Chemical Engineering, Qaemshahr Branch, Islamic Azad University, Qaemshahr, Iran
Аннотация:
We examined and discussed the interaction of two halomethanes (mono-chloromethane (MCM), and mono-fluoromethane (MFM) ) with B$_{12}$N$_{12}$ and B$_{12}$P$_{12}$ fullerene-like semiconductors based on density functional theory (DFT). We calculated adsorption energies and followed the changes in the electronic structure of semiconductors upon adsorption of MCM and MFM. We found that the adsorption on the B$_{12}$N$_{12}$ nano-cluster is energetically more favorable compared to B$_{12}$P$_{12}$ nano-cluster. Also for both systems we found higher values of adsorption energy for MFM than for MCM. We found that upon adsorption of above-mentioned species on these two fullerene-like semiconductors, the HOMO-LUMO distributions and also the gap energy for each system did not change significantly, which correspond to the physisorption process. As a result, B$_{12}$N$_{12}$ is a more appropriate nano-cluster to be used as a selective sensor for halomethanes, especially for MFM.
Поступила в редакцию: 03.02.2016 Принята в печать: 08.06.2016
Образец цитирования:
Ali Shokuhi Rad, “Application of B$_{12}$N$_{12}$ and B$_{12}$P$_{12}$ as two fullerene-like semiconductors for adsorption of halomethane: density functional theory study”, Физика и техника полупроводников, 51:1 (2017), 134; Semiconductors, 51:1 (2017), 134–138
Образцы ссылок на эту страницу:
https://www.mathnet.ru/rus/phts6271 https://www.mathnet.ru/rus/phts/v51/i1/p134
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Страница аннотации: | 33 | PDF полного текста: | 10 |
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