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A systematic DFT study of arsenic doped iron cluster AsFe n (n = 1–4)

  • Shayeri Das , Prabhat Ranjan EMAIL logo and Tanmoy Chakraborty ORCID logo EMAIL logo
Published/Copyright: April 17, 2023
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Physical Sciences Reviews
From the journal Physical Sciences Reviews Volume 9 Issue 6

Abstract

The research on metallic clusters in relevance to its far-reaching involvement in the high technology sector, solid-state physics and catalysis is an interesting and significant field of study. In this report, the investigation of arsenic doped iron cluster, AsFe n (n = 1–4) aided by conceptual density functional theory (CDFT) method has been performed. CDFT based global descriptors-mainly HOMO–LUMO energy gap and other parameters of these clusters are worked out. Obtained data shows that band energy gap varies in the magnitude of 1.451–3.138 eV. Uppermost magnitude of HOMO–LUMO energy gap i.e. 3.138 eV is observed for AsFe while AsFe4 show the smallest energy gap. It is noted that band gap of these systems decreases with increase in the cluster size, ‘n’. Direct association concerning both parameters HOMO–LUMO energy gap and molecular hardness of AsFe n clusters have been found. It indicates that among the studied compound AsFe is the most stable system whereas AsFe4 is the least stable. Dipole moment of the clusters is observed in the variation of 2.303 Debye to 3.853 Debye, signifying that the bond within the clusters is ionic in nature. The computed bond length between Fe–Fe in AsFe n is in agreement with the experimental data.

Keywords: As–Fe; density functional theory ; dipole moment; hardness ; HOMO–LUMO energy gap
Corresponding authors: Prabhat Ranjan, Department of Mechatronics Engineering, Manipal University Jaipur, Dehmi Kalan-303007, India, E-mail: ; and Tanmoy Chakraborty, Department of Chemistry and Biochemistry, School of Basic Sciences and Research, Sharda University, Greater Noida-201310, India, E-mail:

Funding source: Science and Engineering Research Board (SERB), Department of Science and Technology, Government of India

Award Identifier / Grant number: CRG/2020/002951

Award Identifier / Grant number: CRG/2022/002539

Acknowledgment

Dr. Prabhat Ranjan would like to acknowledge the funding support from Science and Engineering Research Board (SERB), Department of Science and Technology, Government of India, under Grant No. [CRG/2022/002539]. Dr Ranjan and Ms Shayeri Das are thankful to Manipal University Jaipur’s research facilities and computational resources. Dr. Tanmoy Chakraborty would like to acknowledge the funding support from Science and Engineering Research Board (SERB), Department of Science and Technology, Government of India, under Grant No. [CRG/2020/002951]. Dr. Chakraborty is also thankful to Sharda University for providing the research facility.

  1. Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: Dr. Prabhat Ranjan would like to acknowledge the funding support from Science and Engineering Research Board (SERB), Department of Science and Technology, Government of India, under Grant No. [CRG/2022/002539]. Dr. Tanmoy Chakraborty would like to acknowledge the funding support from Science and Engineering Research Board (SERB), Department of Science and Technology, Government of India, under Grant No. [CRG/2020/002951]. Dr. Chakraborty is also thankful to Sharda University for providing the research facility.

  3. Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

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Received: 2022-11-07
Accepted: 2023-03-23
Published Online: 2023-04-17

© 2023 Walter de Gruyter GmbH, Berlin/Boston

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https://doi.org/10.1515/psr-2022-0270
Keywords for this article
As–Fe; density functional theory; dipole moment; hardness; HOMO–LUMO energy gap

Articles in the same Issue

  1. Frontmatter
  2. Reviews
  3. Biopolymeric composite materials for environmental applications
  4. Evaluation of phytochemicals and amino acid profiles of four vegetables grown on a glyphosate contaminated soil in Southwestern Nigeria
  5. Synthesis, characterization and in vitro activity study of some organotin(IV) carboxylates against leukemia cancer cell, L-1210
  6. Maximizing advantages and minimizing misinterpretation risks when using analogies in the presentation of chemistry concepts: a design challenge
  7. Computational chemistry in the undergraduate inorganic curriculum
  8. Phytochemical components and GC–MS analysis of Petiveria alliaceae L. fractions and volatile oils
  9. Sugar palm (Arenga p innata) thermoplastic starch nanocomposite films reinforced with nanocellulose
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  11. Light-driven bioprocesses
  12. A systematic DFT study of arsenic doped iron cluster AsFe n (n = 1–4)
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