Exploring Carbon Monoxide and Carbon Dioxide Adsorption on (5,5) Aluminum Nitride Nanotubes for Enhanced Sensor Applications: A DFT Study

This study examined the sensitivity of single-walled (5,5) aluminium nitride nanotubes ((5,5) AlNNTs) to carbon monoxide (CO) and carbon dioxide (CO₂) gas molecules by performing DFT calculations using a hybrid functional, specifically, B3LYP (Becke’s three-parameter, Lee-Yang-Parr) excha...

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Detalhes bibliográficos

Principais autores:	Nafiu Suleiman, Vitus Atanga Apalangya, Bismark Mensah, Kwabena Kan-Dapaah, Abu Yaya
Formato:	Artigo
Idioma:	Inglês
Publicado em:	MDPI AG 2024-01-01
Colecção:	Molecules
Assuntos:	CO CO<sub>2</sub> density functional theory (DFT) nanotubes HOMO–LUMO orbitals sensors
Acesso em linha:	https://www.mdpi.com/1420-3049/29/3/557
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