First-principles study of carbon monoxide adsorption on silicene monolayer

Jamaluddin, Ezzrin Izzati First-principles study of carbon monoxide adsorption on silicene monolayer. [Project Paper] (Submitted)

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Abstract

Silicene, has shown to have significant properties in many studies and applications. Many people has shown keen interest to be able to understand precisely on how are these properties such as structural and electronic properties are affected by adsorbing carbon monoxide onto silicene sheet. The silicene system with adsorbed carbon monoxide was studied using first principles analysis based on density functional theory in this work. Quantum ESPRESSO was used in conjunction with the local-density approximation to perform the calculations. Other softwares were installed and used in this research, including Xcrysden and Gnuplot. Quantum ESPRESSO has been used to simulate the structure of silicene sheets, and the findings have demonstrated to be similar to the experimental data, proving that it is an appropriate and valid quantum simulation software. Results that have been obtained from simulated silicene monolayer adsorbed with carbon monoxide have shown that carbon monoxide has the tendency to be at its most stable configuration at hollow site of silicene sheet. As for the electronic properties, after the density of state and electronic band structure have been studied, we observed that the band structure of the silicene system after being adsorbed with carbon monoxide has been shifted where the gap between the band gap is widen. The calculated value of Ead is -0.0902414251 eV / atom. Due to the small adsorption energy value, there is little interactions between CO and silicene monolayer. Therefore, CO is physisorbed on silicene via Van der Waals interactions. In addition, the distance between the position to place CO on silicene sheet is fixed at 2.5 Å while the distance between carbon and oxygen atom is set at 1.128 Å.

Item Type:	Project Paper
Faculty:	Fakulti Sains
Depositing User:	Ms. ROHANA ALIAS
Date Deposited:	18 Dec 2024 08:12
Last Modified:	18 Dec 2024 08:12
URI:	http://psaspb.upm.edu.my/id/eprint/1988

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