Success in single molecule detection using graphene and graphene oxide has opened up
numerous opportunities for other 2D carbon‐based substrates to be used for applications in …

Remarkable selectivity with which crown ethers served as macrocyclic hosts for various
guest species has led to numerous investigations on structure-specific interactions …

Graphene has recently found applications in a wide range of fields. Density functional
calculations show that halide ions can be adsorbed on pristine graphene, but only F− has an …

To distinguish the potential of graphene sensors, there is a need to recognize the interaction
between graphene sheet and adsorbing molecules. We used density functional theory (DFT) …

Computational methods are used to show that graphene nanoribbons bind sodium (Na) and
calcium (Ca) more strongly than graphene sheets. The binding strength is further enhanced …

Context Graphene-based nanomaterial was widely used in gas sensors, detection, and
separation. However, weak adsorption and low selectivity of the pristine graphene used for …

Nanoscopic modifications leading to multi-dimensional graphene structures are known to
significantly influence their candidature for several applications including catalysis, energy …

We study detection of CO and CO2 gas molecules by change in quantum conductance of
armchair graphene nanoribbons (AGNR) with a width of∼ 1 nm. Quantum conductance …

In this work, using density functional theory, we investigate the adsorption process of toxic
metal ions (Hg 2+, Cd 2+, and Pb 2+) on graphene nanoflakes (GNF) comprised of various …

Molecular doping and detection are at the forefront of graphene research, a topic of great
interest in physical and materials science. Molecules adsorb strongly on graphene, leading …