Adsorption of gas molecules on penta-graphene nanoribbon and its implication for nanoscale gas sensor
We have studied the adsorption of toxic gas molecules: carbon monoxide (CO), carbon dioxide (CO2) and amonia (NH3) on penta-graphene nanoribbons (PGNRs) using first principles methods. Based on density functional theory (DFT) and nonequilibrium Green’s function formalism (NGF), we investigated the c...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2020-03-01
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| Series: | Physics Open |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2666032620300016 |