Computational Exploration of Nickel Nanoclusters as Nano Sensors for Toxic Gas Detection.
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| Title: | Computational Exploration of Nickel Nanoclusters as Nano Sensors for Toxic Gas Detection. |
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| Authors: | Madhavi, Kumbagiri1 (AUTHOR), Joseph, K. Simmy2 (AUTHOR), Dabhi, Shweta2 (AUTHOR) shwetadabhi.phys@charusat.ac.in, Mankad, Venu H.1 (AUTHOR) vmankad@gitam.edu |
| Source: | Surface & Interface Analysis: SIA. Jun2026, Vol. 58 Issue 6, p410-427. 18p. |
| Subjects: | Gas absorption & adsorption, Gas detectors, Chemical detectors, Density functional theory, Electronic materials, Infrared spectra, Metal clusters |
| Abstract: | In this study, the structural, electronic, and adsorption properties of Ni2–5 nanoclusters and their Fe‐ and Zn‐doped counterparts were systematically investigated using density functional theory (DFT) to evaluate their suitability for toxic gas sensing applications. Key properties such as density of states (DOS), adsorption energy, HOMO–LUMO gap, infrared (IR) spectra, recovery time, and electrostatic potential (ESP) were thoroughly analyzed. All pristine and doped clusters exhibited negative formation energies and no imaginary frequencies in their IR spectra, confirming structural and dynamical stability. Notably, increasing the cluster size enhanced adsorption strength, with Ni5 showing the highest adsorption energies (−2.149 eV for HCN and −1.687 eV for CNCl). Unlike prior studies, this work provides a comparative insight into the influence of Fe and Zn doping across Ni2–5 clusters, highlighting how dopant type and cluster size synergistically tune gas adsorption behavior. These findings, supported by favorable electrostatic and electronic structural characteristics, offer valuable design principles for next‐generation nanoscale chemical sensors aimed at detecting hazardous gases such as HCN and CNCl in real‐world environments. [ABSTRACT FROM AUTHOR] |
| Copyright of Surface & Interface Analysis: SIA is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
| FullText | Text: Availability: 0 |
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| Header | DbId: egs DbLabel: Engineering Source An: 193321305 AccessLevel: 6 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Computational Exploration of Nickel Nanoclusters as Nano Sensors for Toxic Gas Detection. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AR" term="%22Madhavi%2C+Kumbagiri%22">Madhavi, Kumbagiri</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Joseph%2C+K%2E Simmy%22">Joseph, K. Simmy</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Dabhi%2C+Shweta%22">Dabhi, Shweta</searchLink><relatesTo>2</relatesTo> (AUTHOR)<i> shwetadabhi.phys@charusat.ac.in</i><br /><searchLink fieldCode="AR" term="%22Mankad%2C+Venu H%2E%22">Mankad, Venu H.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> vmankad@gitam.edu</i> – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22Surface+%26+Interface+Analysis%3A+SIA%22">Surface & Interface Analysis: SIA</searchLink>. Jun2026, Vol. 58 Issue 6, p410-427. 18p. – Name: Subject Label: Subjects Group: Su Data: <searchLink fieldCode="DE" term="%22Gas+absorption+%26+adsorption%22">Gas absorption & adsorption</searchLink><br /><searchLink fieldCode="DE" term="%22Gas+detectors%22">Gas detectors</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+detectors%22">Chemical detectors</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+materials%22">Electronic materials</searchLink><br /><searchLink fieldCode="DE" term="%22Infrared+spectra%22">Infrared spectra</searchLink><br /><searchLink fieldCode="DE" term="%22Metal+clusters%22">Metal clusters</searchLink> – Name: Abstract Label: Abstract Group: Ab Data: In this study, the structural, electronic, and adsorption properties of Ni2–5 nanoclusters and their Fe‐ and Zn‐doped counterparts were systematically investigated using density functional theory (DFT) to evaluate their suitability for toxic gas sensing applications. Key properties such as density of states (DOS), adsorption energy, HOMO–LUMO gap, infrared (IR) spectra, recovery time, and electrostatic potential (ESP) were thoroughly analyzed. All pristine and doped clusters exhibited negative formation energies and no imaginary frequencies in their IR spectra, confirming structural and dynamical stability. Notably, increasing the cluster size enhanced adsorption strength, with Ni5 showing the highest adsorption energies (−2.149 eV for HCN and −1.687 eV for CNCl). Unlike prior studies, this work provides a comparative insight into the influence of Fe and Zn doping across Ni2–5 clusters, highlighting how dopant type and cluster size synergistically tune gas adsorption behavior. These findings, supported by favorable electrostatic and electronic structural characteristics, offer valuable design principles for next‐generation nanoscale chemical sensors aimed at detecting hazardous gases such as HCN and CNCl in real‐world environments. [ABSTRACT FROM AUTHOR] – Name: AbstractSuppliedCopyright Label: Group: Ab Data: <i>Copyright of Surface & Interface Analysis: SIA is the property of Wiley-Blackwell and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.) |
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| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1002/sia.70066 Languages: – Code: eng Text: English PhysicalDescription: Pagination: PageCount: 18 StartPage: 410 Subjects: – SubjectFull: Gas absorption & adsorption Type: general – SubjectFull: Gas detectors Type: general – SubjectFull: Chemical detectors Type: general – SubjectFull: Density functional theory Type: general – SubjectFull: Electronic materials Type: general – SubjectFull: Infrared spectra Type: general – SubjectFull: Metal clusters Type: general Titles: – TitleFull: Computational Exploration of Nickel Nanoclusters as Nano Sensors for Toxic Gas Detection. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Madhavi, Kumbagiri – PersonEntity: Name: NameFull: Joseph, K. Simmy – PersonEntity: Name: NameFull: Dabhi, Shweta – PersonEntity: Name: NameFull: Mankad, Venu H. IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 06 Text: Jun2026 Type: published Y: 2026 Identifiers: – Type: issn-print Value: 01422421 Numbering: – Type: volume Value: 58 – Type: issue Value: 6 Titles: – TitleFull: Surface & Interface Analysis: SIA Type: main |
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