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Semiconductor nanocrystals (NCs), particularly cadmium selenide (CdSe) quantum dots (QDs), are nanoscale particles that exhibit unique size-dependent optical and electronic properties, which make them valuable for applications in optoelectronics, bioimaging, and catalysis. The stabilization and synthesis of QDs are critically influenced by surfactants, which control the size, shape, and surface properties of the QDs. In this study, we investigated the effects of benzoic acid (BA), benzoate (BZ), and eight para-substituted derivatives on the properties of CdSe nanoclusters using density functional theory (DFT). The binding energies and electronic properties of the surfactant-nanocluster complexes were analyzed, demonstrating significant variations based on the nature of the substituent. Electron-donating groups (EDGs) generally enhance binding strength and electronic properties more effectively than electron-withdrawing groups (EWGs). Notably, benzoate derivatives exhibited stronger binding and more substantial modifications to the electronic properties of CdSe nanoclusters than benzoic acid derivatives. These computational insights provide a detailed understanding of the binding interactions, potentially guiding the rational design of surfactants for specific nanocrystal applications. [ABSTRACT FROM AUTHOR]

Density functional theory (DFT) studies have been performed on the unprecedented adsorption of glyphosate pesticide on modified pyridine-like nitrogen-doped graphene (PNG) for the purpose of water remediation. The interaction of glyphosate on the PNG sheet, as well as on Pt-Cu decorated PNG substrates, is investigated. The Pt4-nCun (n = 0–4) clusters, such as Pt4, Pt3Cu1, Pt2Cu2, Pt1Cu3, and Cu4, have been decorated on the PNG surface to increase the reactivity of the adsorbent toward glyphosate. The adsorption of glyphosate on the PNG surface is physisorption, indicated by the low adsorption energy and negligible charge transfer. The mixed metal (Pt-Cu) clusters play a significant role in enhancing the interactions between the adsorbate and adsorbent, leading to better results for the adsorption of glyphosate. Exothermic chemisorption is shown by all Pt4-nCun clusters decorated PNG substrates, and chemical bond formation takes place between the adsorbate and adsorbent. Various electronic properties, like electron density difference plots, give information about the adsorption behavior of glyphosate, and density of states (DOS) plots reveal that on decorating with the cluster, the substrates start exhibiting magnetic character. [ABSTRACT FROM AUTHOR]

The current study reports a detailed investigation of the adsorption behavior of Mo4, Mo3Co, Mo2Co2, and MoCo3 clusters on graphene by studying their binding energy, charge transfer, band gap, electron density difference plots, and density of states (DOS) plots. The magnetic properties of these surfaces have also been reported. Owing to the strong adsorption power of small metal cluster-decorated graphene surfaces, we have further utilized the Mo4-decorated graphene for the adsorption of SO2F2 and SOF2 gases, which are two gases that are released from the decomposition of SF6, a gas used as an insulating medium in gas-insulated switchgear. The use of Mo4-decorated graphene surface resulted in the dissociative adsorption of these gases with high adsorption energy and large charge transfer. In contrast, only physisorption occurred on pristine graphene. Further details of the adsorption were investigated by studying the DOS and partial DOS (PDOS) plots before and after adsorption. The band gap and electron density difference plots have also been reported. Graphical abstract [ABSTRACT FROM AUTHOR]