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Density functional theory of influence of methane adsorption on the electronic properties of a PbS cluster
A MOSAHEBFARD R SAFAIEE M H SHEIKHI
Research Article Volume 93 Issue 1 July 2019 Article ID 0009
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Permanent link:
https://www.ias.ac.in/article/fulltext/pram/093/01/0009 -
Keywords
Lead sulphide ;methane gas sensing ;room temperature ;density functional theory -
Abstract
The effect of methane adsorption on the electronic properties of a lead sulphide (PbS) cluster is investigated using density functional theory (DFT) when an oxygen molecule was previously adsorbed to the cluster. This paper studies how the pre-adsorption of oxygen influences the tendency of PbS cluster to adsorb $\rm{CH}_{4}$ and variations of its electronic properties due to $\rm{CH}_{4}$ adsorption. Further investigation on how these variations occur was carried out by charge transfer calculations. The discussion based on the results of this study succeeded in explaining the previously reported experimental observations.
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Author Affiliations
A MOSAHEBFARD1 R SAFAIEE2 M H SHEIKHI1
- Research Laboratory for Fabrication of Advanced Semiconductor Devices, School of Electrical and Computer Engineering, Shiraz University, Shiraz, Iran
- Faculty of Advanced Technologies, Shiraz University, Shiraz, Iran
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Dates
- Published
- 1 July 2019
- Manuscript received
- 20 July 2018
- Manuscript revised
- 23 November 2018
- Accepted
- 29 November 2018
- Early published
- Unedited version published online
- Final version published online
- 4 May 2019
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Pramana – Journal of Physics
Volume 96, 2022
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