Adsorption studies of camphene and eucalyptol molecules on orthorhombic germanane nanosheet - A first-principles investigation.

In the present work, we deployed a novel orthorhombic germanane nanosheet (ortho-GeNS) as a sensing material to detect camphene and eucalyptol molecules, the indoor air pollutants in the ambient environment. In the beginning, the structural and dynamical permanency of ortho-GeNS is confirmed with cohesive energy (-4.164eV/atom) and phonon-band maps. Successively, the electronic features of ortho-GeNS are conferred using band structure along with the projected density of states maps. The energy gap of ortho-GeNS at the hybrid GGA/B3LYP level of theory is computed to be 3.948 eV. Mainly, the adsorption properties of terpinene molecules, namely camphene and eucalyptol on ortho-GeNS are investigated via ascertaining adsorption energy, Mulliken population analysis, and relative band gap variations. Besides, the scope of adsorption energy values (-0.405eVto-0.669eV) exemplifies that the target molecules are physisorbed on ortho-GeNS. Overall results suggested that the ortho-GeNS can be deployed as a worthy chemiresistive sensor to sense indoor air pollutants for monitoring indoor air quality. Copyright © 2022 Elsevier Inc. All rights reserved.

Citation

V Nagarajan, R Bhuvaneswari, R Chandiramouli. Adsorption studies of camphene and eucalyptol molecules on orthorhombic germanane nanosheet - A first-principles investigation. Journal of molecular graphics & modelling. 2023 Mar;119:108395

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PMID: 36549225

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