ENERGY BARRIERS OF N2 ADSORPTION ON SiNR USING NUDGED ELASTIC BAND METHOD

Alvanh Alem G. Pido

doi:10.17605/OSF.IO/F8B2C

Authors

Alvanh Alem G. Pido Faculty, Department of Physics Mindanao State University - Main Campus 9700 Marawi City, Philippines

DOI:

https://doi.org/10.17605/OSF.IO/F8B2C

Keywords:

Silicene, graphene, nanotechnology, nitrogen, nudged elastic band method, adsorption

Abstract

Silicene is a very fascinating 2D material that is expected to infill the obstacles encountered in Graphene. Due to its remarkable properties, there has been an intensive immersion of research to synthesize more on its capabilities. As known, the adsorption of atoms and molecules on Silicene are very promising that reveals many applications in the field of nanotechnology. In this work, we adsorb molecular nitrogen (N₂) molecule on silicene nanoribbon (SiNR) and calculated the minimum energy paths using the Nudged Elastic Band Method. We considered three adsorption sites for the simulation such as hollow site, top site and bridge site of the SiNR. The results revealed that the hollow site is the best site for adsorption, followed by the top site and the bridge site, respectively. Further, by employing the Langmuir – Hinshelwood mechanism, it was shown that N₂ is more stable compared to the individual N Atoms. These results serve as reference for the firmness of N₂ on SiNR which could open future works about the nature of their interaction.

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