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Updated: Jun 14, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Small Au clusters oxidation: an ab initio study.

J Botana¹, M Pereiro, D Baldomir

¹Departamento de Física Aplicada, Universidade de Santiago de Compostela, E-15782, Santiago de Compostela, Spain.

Journal of Nanoscience and Nanotechnology

|April 2, 2010

Summary

This summary is machine-generated.

Small gold clusters interact differently with oxygen based on their size. Even-sized gold clusters bond oxygen in-plane, while odd-sized clusters adsorb it off-plane, showing high stability through electrostatic interactions.

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A Simple Method for the Size Controlled Synthesis of Stable Oligomeric Clusters of Gold Nanoparticles under Ambient Conditions

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Last Updated: Jun 14, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Published on: April 8, 2020

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

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A Simple Method for the Size Controlled Synthesis of Stable Oligomeric Clusters of Gold Nanoparticles under Ambient Conditions

A Simple Method for the Size Controlled Synthesis of Stable Oligomeric Clusters of Gold Nanoparticles under Ambient Conditions

Published on: February 5, 2016

Area of Science:

Physical Chemistry
Materials Science
Computational Chemistry

Background:

Small gold clusters are of interest due to their unique catalytic properties.
Understanding the interaction of small metal clusters with molecules like oxygen is crucial for catalysis.
Previous studies have explored gold clusters, but specific adsorption behaviors require further investigation.

Purpose of the Study:

To investigate the adsorption behavior of a single oxygen molecule on small, unsupported gold clusters.
To determine how cluster size (3-7 atoms) and oxygen position affect bonding and stability.
To elucidate the electronic and structural factors governing oxygen adsorption on gold clusters.

Main Methods:

Ab initio calculations using the Density Functional Theory (DFT) framework.
Systematic study of gold clusters (Au3 to Au7) with an adsorbed O2 molecule.
Analysis of O2 adsorption in both parallel and perpendicular orientations relative to the cluster surface.

Main Results:

Oxygen molecule bonds in-plane with even-sized gold clusters.
Oxygen molecule adsorbs off-plane on odd-sized gold clusters.
Off-plane adsorption on odd-sized clusters, while not true chemical bonding, exhibits significant stability due to spin pairing and electrostatic interactions.
Structures of odd-sized clusters with adsorbed oxygen are distorted compared to pure gold clusters.

Conclusions:

The adsorption geometry of O2 on small gold clusters is strongly dependent on the cluster size (even vs. odd number of atoms).
Odd-sized gold clusters demonstrate remarkable stability in adsorbing oxygen off-plane, driven by non-covalent interactions.
These findings provide fundamental insights into the surface chemistry of small gold nanoparticles, relevant for catalytic applications.