The interaction of acetaminophen (N‐acetyl‐para‐aminophenol), a prominent analgesic and antipyretic, with 2D clusters was investigated using density functional theory with inclusion of van der Waals dispersion correction. The implicit solvation model with three different solvents; water, ethanol and carbon tetrachloride were utilized to observe the trends in binding energy as a function of solvent polarity. The calculated results demonstrate that interactions are not solely dependent on solvent polarity, but inherent properties of the 2D clusters drive the nature of the interaction; i. e. physisorbed states were favored for graphene, boron nitride (BN), and phosphorene, whereas a chemisorbed state is preferred for silicene. Analysis of the frontier orbitals and density of states (DOS) show that the acetaminophen functionalization induces mid‐gap energy states in BN. Chemisorbed acetaminophen on silicene induces a 2p core level shift in silicon. The calculated results provide atomistic insights on the nature of interactions of acetaminophen with the new class of 2D materials beyond graphene for potential sensing applications.

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Cu-Nb layered nanocomposite system can be considered as a prototype system to investigate stability of the fcc-bcc semicoherent metallic interfaces. Theoretical simulations based on density functional theory have been performed in order to investigate the stability of different defects in such interfaces. The calculations find the interfacial misfit dislocation intersections as the preferred site for defects including a vacancy, He-interstitial, and a vacancy-He complex in good agreement with previous works. Our results suggest that the presence of a metallic vacancy may act as a sink for defect and favour the migration of He interstitials leading to their aggregation at the interface. The potential capability of the vacancy to accommodate He atoms was also predicted with a higher affinity towards Nb. This aggregation of He atoms is driven by local density of electron and strain in a region in the neighbourhood of Nb. Finally, we propose a plausible picture of defect energetics in the vicinity of the interface based on the Voronoi volume and Bader’s charge analysis. This analysis may replace the conventional methods used for surface energetics mapping which are extremely tedious for such large systems.

Some small nanoclusters of plasmonically superior titanium nitride are generated using ab initio molecular dynamics simulation under the regime of density functional theory. The global minima structures of TiN lack symmetry in the local environment as compared to the bulk counterpart. Electronic properties, namely Bader charge, electron localization function, and density of states, help us to have a deeper understanding of these nanoclusters. In all the calculations, bulk TiN has been taken as a reference to compare the properties. It has been observed that with an increasing number of atoms in the nanoclusters, they tend to show properties similar to bulk TiN, indicating that they might as well be used as plasmonic materials.

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