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This article is cited in 19 scientific papers (total in 19 papers)
Manufacturing, processing, testing of materials and structures
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
Abstract:
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.
Received: 03.02.2016 Accepted: 08.06.2016
Citation:
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”, Fizika i Tekhnika Poluprovodnikov, 51:1 (2017), 134; Semiconductors, 51:1 (2017), 134–138
Linking options:
https://www.mathnet.ru/eng/phts6271 https://www.mathnet.ru/eng/phts/v51/i1/p134
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