Herein, we have developed citrate-, glutathione-, and ascorbate-functionalized gold nanoparticles (AuNPs) to examine their interactions with diverse heavy metal ions, such as Cd, Mn, Cr, Fe, Co, Pb, Hg, Zn, and Ti. These interactions are crucial in defining the final outcome of AuNP-based sensing/removal of heavy metals. We have evaluated these interactions by analyzing the variations in the color and spectroscopic signals of functionalized AuNPs. Additionally, the obtained results were also compared and validated with the computational studies. It has been observed that citrate-AuNPs and GSH-AuNPs displayed high selectivity toward Cr and Mn with E force values of −23.4 and −14.0 kJ/mol, respectively. Likewise, the ascorbate-AuNPs displayed sensitivity for multiple ions, for example, Cd, Fe, and Mn, with an E force value of −19.6 kJ/mol. A detailed analysis focusing on the electrostatic charges, ionic sizes, and interaction energy values has been provided to show specific interactions between functionalized AuNPs and heavy metal ions. The respective mechanisms of interaction between heavy metal ions and functionalized AuNPs have been explored with the help of experimental and computational outcomes.
Morphological characteristics of any nanomaterial are critical in defining its properties. In this context, a method to control morphological parameters of polyaniline (PANI) has been investigated by producing its composite with gold nanoparticles (AuNPs). Herein, we report for the first time the successful control on the physical/chemical properties of PANI composites synthesized via interfacial polymerization through functionalization of its AuNP composite component with citrate, ascorbate, glutathione (GSH), and cetyl trimethyl ammonium bromide (CTAB). A significant difference in the polymerization pattern, morphologies, and electrical properties was recognized in these composites according to the functionality of the modified AuNPs. The obtained composites of AuNPs/PANI exhibited highly diverse morphologies (e.g., nodule, hollow hemisphere, flake, and spider-web galaxy type) and electrical characteristics according to functionalization. Hence, this study is expected to offer better insight into control of the polymerization pattern of AuNP/PANI composites and their associated properties.
Empirical models have been developed for predicting the carrier distributions after ion implantation and annealing process steps used in
normalGaAs
device fabrication. The present models predict the carrier distributions for n‐type
normalGaAs
using Si and Se as the dopants. The simulation is done by using the atomic profile and activation efficiency models developed in this study. These models are based on SIMS and measured carrier concentration profile studies reported in the literature. The model for atomic distribution provides a gaussian profile for Si and a joined half‐gaussian one for Se using the projected range and standard deviation parameters obtained from SIMS studies. The effect of radiation enhanced diffusion is taken into account. Impurity diffusion during annealing for temperatures up to 920°C for Si and 1000°C for Se is neglected. Volumetric concentration has been properly chosen as a canonical parameter for obtaining activation efficiency. The universal activation efficiency plots for each dopant species give percentage activation efficiency as a function of atomic concentration (cm−3) at different annealing temperatures.
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