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Various bond interactions between NO and anionic gold clusters: a theoretical calculation.

Wen Liu1, Lulu Huang1, Jin Hu1

  • 1School of Chemical Science and Engineering, Shanghai Key Lab of Chemical Assessment and Sustainability, Tongji University, 1239 Siping Road, Shanghai, 200092, China. xingxp@tongji.edu.cn.

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Summary
This summary is machine-generated.

Gold clusters (Aun-) show size-dependent reactivity with nitric oxide (NO). Even-sized gold clusters exhibit stronger NO adsorption, explaining experimental even-odd oscillations in reactivity.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Surface Science

Background:

  • Understanding the interaction between metal clusters and small molecules is crucial for catalysis and materials design.
  • Previous experimental studies have observed size-dependent reactivity of gold clusters with nitric oxide, showing an even-odd oscillation.

Purpose of the Study:

  • To investigate the electronic and geometrical structures of gold cluster-nitric oxide complexes (AunNO-, n=1-20).
  • To elucidate the size-dependent reactivities of gold clusters with nitric oxide.
  • To rationalize the experimentally observed even-odd oscillation in reactivity.

Main Methods:

  • Density Functional Theory (DFT) calculations using the B3LYP method.
  • Employment of relatively large basis sets for accurate electronic structure determination.
  • Analysis of geometrical structures, adsorption energies, bond interactions, charge transfer, and densities of states.

Main Results:

  • Gold clusters (Aun-) generally maintain their geometry, with nitric oxide (NO) bonding to a single gold atom in an N-atop configuration.
  • Theoretical adsorption energies are consistently higher for even-sized AunNO- complexes compared to their odd-sized neighbors, aligning with experimental observations.
  • Diverse bonding interactions, including dative, electrostatic, and polar covalent bonds, are identified based on electronic structure analyses, varying with cluster size and electronic state (singlet/triplet).

Conclusions:

  • The study provides a theoretical explanation for the size-dependent reactivity and even-odd oscillation in the interaction of gold clusters with NO.
  • The electronic configuration and bonding nature (dative, electrostatic, polar covalent) of the AunNO- complexes are strongly dependent on the size and electronic state of the gold cluster.
  • Specific even-sized clusters (Au10NO- and Au16NO-) exhibit enhanced stability due to closed electron shells on the gold moiety, forming polar covalent bonds with NO.