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Abstract <p>A combination of surface analysis methods and density functional theory calculations showed that the electronic and adsorption properties of nickel nanoclusters on the α-Al<sub>2</sub>O<sub>3</sub>(0001) film surface toward nitric oxide (NO) molecules strongly depend on the cluster size. The properties of Ni clusters with an effective size not exceeding 2 nm are mainly determined by the formation of a Ni–Al<sub>2</sub>O<sub>3</sub> chemisorption bond polarized toward the oxide substrate. As a result, Ni nanoparticles acquire a positive charge, which strengthens the intramolecular bond of NO molecules adsorbed on their surface compared with adsorption on the surface of bulk Ni. With an increase in cluster size, the chemisorption bond is depolarized due to stronger lateral Ni–Ni interactions, and at a coverage thickness exceeding 0.25 equivalent monolayers, the adsorption properties become similar to those of bulk Ni. This size dependence of properties provides a means of controlling the electronic and adsorption characteristics of the metal cluster and the metal–oxide system as a whole.</p>

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Influence of the Nickel Cluster Size at the α-Al2O3(0001) Surface on the Adsorption of Nitric Oxide Molecules

  • 期刊论文

  • 发表日期：

    2025年8月1日

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  • T. T. Magkoev,
  • Y. Men,
  • R. Behjatmanesh-Ardakani,
  • M. Elahifard,
  • O. G. Ashkhotov

摘要

Abstract

A combination of surface analysis methods and density functional theory calculations showed that the electronic and adsorption properties of nickel nanoclusters on the α-Al2O3(0001) film surface toward nitric oxide (NO) molecules strongly depend on the cluster size. The properties of Ni clusters with an effective size not exceeding 2 nm are mainly determined by the formation of a Ni–Al2O3 chemisorption bond polarized toward the oxide substrate. As a result, Ni nanoparticles acquire a positive charge, which strengthens the intramolecular bond of NO molecules adsorbed on their surface compared with adsorption on the surface of bulk Ni. With an increase in cluster size, the chemisorption bond is depolarized due to stronger lateral Ni–Ni interactions, and at a coverage thickness exceeding 0.25 equivalent monolayers, the adsorption properties become similar to those of bulk Ni. This size dependence of properties provides a means of controlling the electronic and adsorption characteristics of the metal cluster and the metal–oxide system as a whole.