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Updated: Jun 6, 2026

In Situ SIMS and IR Spectroscopy of Well-defined Surfaces Prepared by Soft Landing of Mass-selected Ions

In Situ SIMS and IR Spectroscopy of Well-defined Surfaces Prepared by Soft Landing of Mass-selected Ions

Published on: June 16, 2014

First-principles study of small oxidized silver clusters.

Yao Wang¹, Xin-Gao Gong

¹Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China.

Journal of Nanoscience and Nanotechnology

|December 4, 2010

Summary

This summary is machine-generated.

This study explores silver-oxygen clusters (Ag(n)O(m)) using first-principles methods. Oxidation influences cluster structure, often driving a shift from 2D to 3D forms, with stability depending on size and charge.

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Published on: July 1, 2020

Area of Science:

Physical Chemistry
Materials Science
Computational Chemistry

Background:

Silver clusters are fundamental in catalysis and materials science.
Understanding their interaction with oxygen is crucial for developing new applications.
Previous studies have explored silver-oxygen systems, but detailed structural and stability analyses of charged clusters are limited.

Purpose of the Study:

To investigate the structural and stability properties of neutral, cationic, and anionic silver-oxygen clusters (Ag(n)O(m), Ag(n)O+(m), Ag(n)O(m)-).
To determine the influence of cluster size (n=1-6) and oxygen stoichiometry (m=1-2) on their properties.
To elucidate the role of charge state and oxidation in structural transitions.

Main Methods:

First-principles calculations based on density functional theory (DFT).
Systematic exploration of cluster geometries and electronic structures.
Analysis of binding energies and stability trends.

Main Results:

Cluster properties exhibit strong dependence on size and charge state.
Observed odd-even alternation in stability for certain cluster series.
Oxidation generally promotes a transition from two-dimensional (2D) to three-dimensional (3D) structures.
Dissociated O2 structures are favored when silver clusters can donate sufficient electrons to oxygen.

Conclusions:

The size, charge state, and oxygen content critically dictate the structure and stability of silver-oxygen clusters.
Oxidation is a key factor driving morphological changes in these clusters.
The electron-donating capability of silver clusters influences the stability of oxygen dissociation pathways.