Phosphorus-doped T-graphene nanocapsule toward O3 and SO2 gas sensing: a DFT and QTAIM analysis

Phosphorus-doped T-graphene nanocapsule toward O3 and SO2 gas sensing: a DFT and QTAIM analysis

Abstract Tetragonal graphene nano-capsule (TGC), a novel stable carbon allotrope of sp2 hybridization is designed and doped with phosphorus (P) to study the O3 and SO2 gas sensitivity via density functional theory calculation. Real frequencies verified the natural existence of both TGC and P-doped T...

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Bibliographic Details
Main Authors: Mohammad Tanvir Ahmed, Abdullah Al Roman, Debashis Roy, Shariful Islam, Farid Ahmed
Format: Article
Language:English
Published: Nature Portfolio 2024-02-01
Series:Scientific Reports
Subjects:
T-graphene
DFT
Adsorption
Toxic gas
Quantum dot
Online Access:https://doi.org/10.1038/s41598-024-54110-z

Internet

https://doi.org/10.1038/s41598-024-54110-z

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