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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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Published on: February 5, 2016

Observable structures of small neutral and anionic gold clusters.

Han Myoung Lee1, Kwang S Kim

  • 1Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology, San 31, Hyoja-dong, Pohang 790-784, Republic of Korea. abcd0lhm@postech.ac.kr

Chemistry (Weinheim an Der Bergstrasse, Germany)
|September 1, 2012
PubMed
Summary
This summary is machine-generated.

Accurate coupled cluster calculations reveal stable, unique structures for small gold clusters (Au(n) and Au(n)(-)). These findings are crucial for understanding atom-scale materials and developing advanced nanocatalysts.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Nanotechnology

Background:

  • Theoretical studies of gold clusters predominantly use Density Functional Theory (DFT).
  • Higher accuracy computational methods are needed to validate and expand upon DFT findings for gold clusters.

Purpose of the Study:

  • To perform highly accurate theoretical investigations of small neutral and anionic gold clusters (Au(n) and Au(n)(-), n = 4-7).
  • To compare results with DFT calculations and identify discrepancies.
  • To elucidate the structural and electronic properties of these gold clusters.

Main Methods:

  • Coupled Cluster with Singles, Doubles, and Perturbative Triple Excitations [CCSD(T)] calculations.
  • Utilized large basis sets for high accuracy.
  • Analysis of relative stabilities and electronic properties of various isomers.

Main Results:

  • Identified novel isomeric structures with stable dangling atoms in neutral (up to n=4) and anionic (up to n=7) gold clusters.
  • Observed significant differences between DFT and CCSD(T) predictions.
  • Provided accurate structure predictions that correlate with experimental photoelectron spectral data.

Conclusions:

  • CCSD(T) calculations offer a more accurate description of small gold cluster structures than DFT.
  • The presence and stability of dangling atom structures are key features of these clusters.
  • Accurate structural data is vital for advancing atom-scale materials science, particularly for applications like nanocatalysis.