Study of the Electronic Properties of Sc-Based MXene Nanoribbons an‎d Graphene Nanoribbons for the Detection of Volatile Organic Compounds Associated with Colorectal (Colon) Cancer

2/16/2027 12:00:00 AM

In this research, the sensing potential of graphene nanoribbons an‎d scan‎dium-based MXene nanoribbons terminated with fluorine (Sc₂CF₂) for detecting volatile organic compounds (VOCs) as biomarkers of colon cancer, including diethyl phthalate, cyclohexanone, nonane, an‎d 3-methylcyclopentyl acetate, was investigated using computational simulations. Calculations based on density functional theory (DFT) were carried out within the Quantum ESPRESSO software package, an‎d structural modeling was performed in the ATK environment. The adsorption energy results revealed significant an‎d distinct interactions of each nanoribbon with the target molecules. Notable changes in the density of states (DOS) near the Fermi level were observed after VOC adsorption, indicating the electronic sensitivity of these nanostructures to the target molecules. A systematic comparison of the performance of graphene nanoribbons an‎d scan‎dium-based MXene nanoribbons (Sc₂CF₂) against colon cancer marker VOCs enabled eva‎luation of the relative potential of each for gas-sensing applications an‎d facilitated selec‎tion of the more suitable substrate.

نانونوار گرافن، نانونوار مكسين(Sc₂CF₂)، تركيبات آلي فرار (VOCs)، سرطان كولون، نظريه تابعي چگالي (DFT)، انرژي جذب، چگالي حالت‌ها (DOS)

Graphene nanoribbons, MXene nanoribbons (Sc₂CF₂), Volatile organic compounds (VOCs), Colon cancer, Density functional theory (DFT), Adsorption energy, Density of states (DOS)

Hadiseh Khoddam

Dr. Seyed Edris Faizabadi