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

V Nagarajan, R Bhuvaneswari… - Journal of Molecular …, 2023 - Elsevier
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 …

Ethylbenzene and ethylene glycol molecular adsorption studies on novel P-silicane sheets-a first-principles investigation

V Nagarajan, RK Shree, R Bhuvaneswari… - Chemical Physics, 2024 - Elsevier
Silicene is one among various two-dimensional (2D) materials that is gaining the spotlight
owing to its fascinating applications in different fields. In the present work, we report the …

Chemical sensing properties of σ-PXene sheets towards dioxin vapours–a first-principles insight

V Nagarajan, R Ramesh, R Chandiramouli - … and Theoretical Chemistry, 2023 - Elsevier
In this decade the elemental single-layer materials attracted immense interest among the
research communities owing to their good sensitivity, selectivity, and stability towards toxic …

Benzyl chloride and benzyl bromide adsorption studies on tetragonal silicane sheets—a DFT outlook

MS Jyothi, V Nagarajan, R Chandiramouli - Structural Chemistry, 2024 - Springer
The adsorption properties of benzyl chloride and benzyl bromide on tetragonal silicane
(tetra-silicane) are studied based on the density functional theory. The tetra-silicane …

Phosphoborane nanosheets as a sensing element for liquefied petroleum gas–a first-principles study

V Nagarajan, R Bhuvaneswari… - Chemical Physics Letters, 2024 - Elsevier
Nowadays, elemental monolayer materials are focused by the research communities due to
their excellent selectivity, sensitivity, and stability toward air pollutants. In the present work …

Novel cubic silicane nanosheet as an adsorbing medium for dimethylbutane and methylhexane molecules–a first-principles study

MS Jyothi, V Nagarajan, R Chandiramouli - Molecular Physics, 2023 - Taylor & Francis
The geometric stability and electronic properties of cubic silicane (c-Si12) nanosheet
(hydrogenated silicene) are studied based on the first-principles studies. The c-Si12 …

Acetophenone and benzophenone adsorption studies on θ-phosphorene nanosheets–A DFT investigation

V Nagarajan, PC Varma, MP Reddy… - Computational and …, 2022 - Elsevier
In the proposed research work, we utilised θ-phosphorene nanosheet as a superior sensing
element to detect acetophenone and benzophenone at room temperature. Firstly, the …

Adsorption properties of β-antimonene towards dioxane vapours–A first-principles study

M Dhanabalan, V Nagarajan… - … and Theoretical Chemistry, 2024 - Elsevier
At present, the research community focuses on elemental monolayer materials due to their
exceptional stability, selectivity, and sensitivity towards various toxic air pollutants. Since the …

Hex-star phosphorene nanosheets as sequencing material for DNA/RNA strands–a first-principles investigation

V Nagarajan, N Reseeka, R Chandiramouli - Journal of Molecular Graphics …, 2024 - Elsevier
In this study, we utilised hex-star phosphorene as the main detecting material to identify the
nucleobases. Nucleobases, being crucial carriers of hereditary information are identified …

Trichloroethylene and tetrachloroethylene adsorption studies on α-antimony phosphorous nanosheets–A first-principles study

V Nagarajan, R Bhuvaneswari… - … and Theoretical Chemistry, 2024 - Elsevier
In recent days, monolayer materials have been pioneering research to detect different kinds
of toxic pollutants in the air atmosphere. In this work, we utilised alpha-phase antimony …