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Updated: Jun 1, 2026

Gold Nanoparticle Synthesis

Gold Nanoparticle Synthesis

Published on: July 10, 2021

Exchange-correlation generalized gradient approximation for gold nanostructures.

E Fabiano¹, Lucian A Constantin, F Della Sala

¹National Nanotechnology Laboratory (NNL), Istituto Nanoscienze-CNR, Via per Arnesano 16, I-73100 Lecce, Italy. eduardo.fabiano@nano.cnr.it

The Journal of Chemical Physics

|May 24, 2011

Summary

This summary is machine-generated.

We evaluated exchange-correlation functionals for gold nanostructures. The new PBEint functional accurately describes structural and electronic properties, especially for larger gold clusters.

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Area of Science:

Computational materials science
Quantum chemistry
Solid-state physics

Background:

Accurate theoretical description of materials is crucial for nanotechnology.
Generalized gradient approximation (GGA) functionals like Perdew-Burke-Ernzerhof (PBE) are widely used.
Limitations of existing functionals necessitate development of improved models.

Purpose of the Study:

To compare the performance of PBE, PBEsol, and PBEint functionals.
To assess their accuracy for structural and electronic properties of gold nanostructures.
To identify the most suitable functional for modeling gold clusters.

Main Methods:

Density Functional Theory (DFT) calculations.
Evaluation of various exchange-correlation functionals (PBE, PBEsol, PBEint).
Analysis of atomization energies, structural parameters, and electronic properties.

Main Results:

PBEint demonstrates a balanced description of various properties.
PBEint accurately predicts structural and electronic characteristics of gold nanostructures.
PBEint shows superior performance for medium and large gold clusters compared to PBE and PBEsol.

Conclusions:

The PBEint functional offers improved accuracy for gold nanostructures.
PBEint is recommended for theoretical studies of medium to large gold clusters.
This work provides guidance for selecting appropriate functionals in nanoscience.