Abstract Ion separation involving gallium nitride (GaN) can be used to remove a series of heavy metals cations from aqueous solutions based on electrostatic interactions between the metal cations and GaN. Therefore, a selective competition for metal ions in the GaN has been found. The electromagnetic and thermodynamic attributes of heavy metals cations-trapped GaN were depicted by material modeling. The data display that heavy metals trapped in the GaN system are resistant materials, with the firm adsorption zone in the center of the cage. Furthermore, charge transfer from GaN to the heavy metals cations demonstrates clear n-type adsorbing manner. The encapsulation of heavy metals cations occurs via chemisorption. In this article, the behavior of trapping of heavy metal ions of Mn(II), Zn(II), Ag(I), Au(III) by gallium nitride nanocone for sensing the water metal cations was observed. The nature of covalent features for these complexes has represented the analogous energy amount and vision of the PDOS for the p states of N and d states of heavy metal cations of Mn(II), Zn(II), Ag(I), Au(III) through water treatment. The partial density of states (PDOS) can also evaluate an appointed charge group between Mn(II), Zn(II), Ag(I), Au(III) and GaN which indicate the most stable complex of metallic visage and a certain degree of covalent specifications between heavy metals cations and gallium nitride nanocage. Using quantum theory of atoms in molecules (QTAIMs) method, intermolecular interactions and corresponding parameters at critical bonding points were also investigated. Furthermore, the NMR analysis indicated the notable peaks surrounding metal elements of Mn(II), Zn(II), Ag(I), Au(III) through the trapping in the GaN during ion detection and removal from water; however, it can be seen some fluctuations in the chemical shielding treatment of isotropic and anisotropy tensors. Based on the results in this research, the selectivity of metal ion adsorption by gallium nitride nanocage (ion sensor) has been approved as: Ag(I) > Au(III) > Mn(II) <InlineEquation ID="IEq1"> <EquationSource Format="TEX">\( \gg \)</EquationSource>  </InlineEquation> Zn(II). Further study of selective adsorption and competitive adsorption behavior among heavy metal ions is highly valuable. Understanding the mechanisms that govern the preferential adsorption of specific metal ions and how different ions interact and compete for adsorption sites can significantly enhance the development of efficient and targeted remediation strategies for contaminated water sources.

Quantum Theory of Atoms in Molecules Towards Unlocking Electric, Magnetic and Density of States for Mn(II), Zn(II), Ag(I), Au(III)-Capture from Groundwater by Gallium Nitride Monolayer

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发表日期：

2026年2月24日

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F. Mollaamin,
M. Monajjemi

摘要

Abstract

Ion separation involving gallium nitride (GaN) can be used to remove a series of heavy metals cations from aqueous solutions based on electrostatic interactions between the metal cations and GaN. Therefore, a selective competition for metal ions in the GaN has been found. The electromagnetic and thermodynamic attributes of heavy metals cations-trapped GaN were depicted by material modeling. The data display that heavy metals trapped in the GaN system are resistant materials, with the firm adsorption zone in the center of the cage. Furthermore, charge transfer from GaN to the heavy metals cations demonstrates clear n-type adsorbing manner. The encapsulation of heavy metals cations occurs via chemisorption. In this article, the behavior of trapping of heavy metal ions of Mn(II), Zn(II), Ag(I), Au(III) by gallium nitride nanocone for sensing the water metal cations was observed. The nature of covalent features for these complexes has represented the analogous energy amount and vision of the PDOS for the p states of N and d states of heavy metal cations of Mn(II), Zn(II), Ag(I), Au(III) through water treatment. The partial density of states (PDOS) can also evaluate an appointed charge group between Mn(II), Zn(II), Ag(I), Au(III) and GaN which indicate the most stable complex of metallic visage and a certain degree of covalent specifications between heavy metals cations and gallium nitride nanocage. Using quantum theory of atoms in molecules (QTAIMs) method, intermolecular interactions and corresponding parameters at critical bonding points were also investigated. Furthermore, the NMR analysis indicated the notable peaks surrounding metal elements of Mn(II), Zn(II), Ag(I), Au(III) through the trapping in the GaN during ion detection and removal from water; however, it can be seen some fluctuations in the chemical shielding treatment of isotropic and anisotropy tensors. Based on the results in this research, the selectivity of metal ion adsorption by gallium nitride nanocage (ion sensor) has been approved as: Ag(I) > Au(III) > Mn(II) \( \gg \) Zn(II). Further study of selective adsorption and competitive adsorption behavior among heavy metal ions is highly valuable. Understanding the mechanisms that govern the preferential adsorption of specific metal ions and how different ions interact and compete for adsorption sites can significantly enhance the development of efficient and targeted remediation strategies for contaminated water sources.