Dataset Information

Exploring the potential of single-metals (Cu, Ni, Zn) decorated Al₁₂N₁₂ nanostructures as sensors for flutamide anticancer drug.

ABSTRACT: In recent years, scientists have been actively exploring and expanding biosensor technologies and materials to meet the growing societal demands in healthcare and other fields. This study aims to revolutionize biosensors by using density functional theory (DFT) at the cutting-edge B3LYP-GD3BJ/def2tzsvp level to investigate the sensing capabilities of (Cu, Ni, and Zn) doped on Aluminum nitride (Al₁₂N₁₂) nanostructures. Specifically, we focus on their potential to detect, analyze, and sense the drug flutamide (FLU) efficiently. Through advanced computational techniques, we explore molecular interactions to pave the way for highly effective and versatile biosensors. The adsorption energy values of -38.76 kcal/mol, -39.39 kcal/mol, and -39.37 kcal/mol for FLU@Cu-Al₁₂N₁₂, FLU@Ni-Al₁₂N₁₂, and FLU@Zn-Al₁₂N₁₂, respectively, indicate that FLU chemically adsorbs on the studied nanostructures. The reactivity and conductivity of the system follow a decreasing pattern: FLU@Cu-Al₁₂N₁₂ > FLU@Ni-Al₁₂N₁₂ > FLU@Zn-Al₁₂N₁₂, with a band gap of 0.267 eV, 2.197 eV, and 2.932 eV, respectively. These results suggest that FLU preferably adsorbs on the Al₁₂N₁₂@Cu surface. Natural bond orbital analysis reveals significant transitions in the studied system. Quantum theory of atom in molecule (QTAIM) and Non-covalent interaction (NCI) analysis confirm the nature and strength of interactions. Overall, our findings indicate that the doped surfaces show promise as electronic and biosensor materials for detection of FLU in real-world applications. We encourage experimental researchers to explore the use of (Cu, Ni, and Zn) doped on Aluminum nitride (Al₁₂N₁₂), particularly Al₁₂N₁₂@Cu, for biosensor applications.

SUBMITTER: Ejiofor EU

PROVIDER: S-EPMC10589786 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature

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Publications

Exploring the potential of single-metals (Cu, Ni, Zn) decorated Al12N12 nanostructures as sensors for flutamide anticancer drug.

Ejiofor Emmanuel U EU Ishebe Joyce E JE Benjamin Innocent I Okon Gideon A GA Gber Terkumbur E TE Louis Hitler H

Heliyon 20231011 10

In recent years, scientists have been actively exploring and expanding biosensor technologies and materials to meet the growing societal demands in healthcare and other fields. This study aims to revolutionize biosensors by using density functional theory (DFT) at the cutting-edge B3LYP-GD3BJ/def2tzsvp level to investigate the sensing capabilities of (Cu, Ni, and Zn) doped on Aluminum nitride (Al12N12) nanostructures. Specifically, we focus on their potential to detect, ana ...[more]

PMID: 37867907

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Project description:Diazomethane (CH2N2) presents a notable hazard as a respiratory irritant, resulting in various adverse effects upon exposure. Consequently, there has been increasing concern in the field of environmental research to develop a sensor material that exhibits heightened sensitivity and conductivity for the detection and adsorption of this gas. Therefore, this study aims to provide a comprehensive analysis of the geometric structure of three systems: CH2N2@MgO (C1), CH2N2@YMgO (CY1), and CH2N2@ZrMgO (CZ1), in addition to pristine MgO nanocages. The investigation involves a theoretical analysis employing the DFT/ωB97XD method at the GenECP/6-311++G(d,p)/SDD level of theory. Notably, the examination of bond lengths within the MgO cage yielded specific values, including Mg15-O4 (1.896 Å), Mg19-O4 (1.952 Å), and Mg23-O4 (1.952 Å), thereby offering valuable insights into the structural properties and interactions with CH2N2 gas. Intriguingly, after the interaction, bond length variations were observed, with CH2N2@MgO exhibiting shorter bonds and CH2N2@YMgO showcasing longer bonds. Meanwhile, CH2N2@ZrMgO displayed shorter bonds, except for a longer bond in Mg19-O4, suggesting increased stability due to shorter bond distances. The study further investigated the electronic properties, revealing changes in the energy gap that influenced electrical conductivity and sensitivity. The energy gap increased for Zr@MgO, CH2N2@MgO, CH2N2@YMgO, and CH2N2@ZrMgO, indicating weak interactions on the MgO surface. Conversely, Y@MgO showed a decrease in energy, suggesting a strong interaction. The pure MgO surface exhibited the ability to donate and accept electrons, resulting in an energy gap of 4.799 eV. Surfaces decorated with yttrium and zirconium exhibited decreased energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), as well as decreased energy gap, indicating increased conductivity and sensitivity. Notably, Zr@MgO had the highest energy gap before CH2N2 adsorption, but C1 exhibited a significantly higher energy gap after adsorption, implying increased conductivity and sensitivity. The study also examined the density of states, demonstrating significant variations in the electronic properties of MgO and its decorated surfaces due to CH2N2 adsorption. Moreover, various analysis techniques were employed, including natural bond orbital (NBO), quantum theory of atoms in molecules (QTAIM), and noncovalent interaction (NCI) analysis, which provided insights into bonding, charge density, and intermolecular interactions. The findings contribute to a deeper understanding of the sensing mechanisms of CH2N2 gas on nanocage surfaces, shedding light on adsorption energy, conductivity, and recovery time. These results hold significance for gas-sensing applications and provide a basis for further exploration and development in this field.

Dataset Information

Exploring the potential of single-metals (Cu, Ni, Zn) decorated Al₁₂N₁₂ nanostructures as sensors for flutamide anticancer drug.

Publications

Exploring the potential of single-metals (Cu, Ni, Zn) decorated Al<sub>12</sub>N<sub>12</sub> nanostructures as sensors for flutamide anticancer drug.

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