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Computational study of Cu n AgAu (n = 1–4) clusters invoking DFT based descriptors

  • Shayeri Das , Prabhat Ranjan EMAIL logo and Tanmoy Chakraborty ORCID logo EMAIL logo
Published/Copyright: April 4, 2022
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Physical Sciences Reviews
From the journal Physical Sciences Reviews Volume 8 Issue 10

Abstract

Metallic clusters have shown potential uses in science and technology especially in the domain of photovoltaics, biomedical and catalysis. The noble metal based clusters like Cu, Ag, and Au exhibits notable structural, electronic and optical properties. In this work, we have examined physico-chemical behaviours of tri-metallic clusters Cu n AgAu (n = 1–4) by using density functional theory (DFT) technique. Conceptual DFT based descriptors of these clusters are calculated and analysed. HOMO–LUMO gap at n = 2, 3 and 4 are found as 1.667, 1.610 and 1.785 eV, respectively. It states that these clusters can be used in optoelectronic and photovoltaic devices. HOMO–LUMO energy gap, hardness and electronegativity of CunAgAu clusters exhibit an odd–even fluctuation behaviour with the cluster size, n. Molecular hardness of Cu n AgAu cluster shows linear relationship with energy gap whereas molecular softness exhibits an inverse relationship.

Keywords: CuAgAu; density functional theory; electronegativity; HOMO–LUMO gap; metallic clusters
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

Award Identifier / Grant number: CRG/2020/002951

Acknowledgments

Shayeri Das and Dr. Prabhat Ranjan would like to acknowledge Manipal University Jaipur for providing research facilities and computational resources.

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

  2. Research funding: 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).

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

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Published Online: 2022-04-04

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https://doi.org/10.1515/psr-2021-0141
Keywords for this article
CuAgAu; density functional theory; electronegativity; HOMO–LUMO gap; metallic clusters

Articles in the same Issue

  1. Frontmatter
  2. Reviews
  3. Recent endeavors in microbial remediation of micro- and nanoplastics
  4. Metal nanoparticles and its application on phenolic and heavy metal pollutants
  5. The story of nitrogen
  6. Recent development of imidazole derivatives as potential anticancer agents
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