Density functional study of bare gold clusters: the ten-vertex neutral system

Area of Science:

• Computational chemistry
• Materials science
• Quantum mechanics

Background:

• Gold clusters (Au10) exhibit unique electronic and geometric properties.
• Accurate theoretical prediction of these properties is crucial for understanding their behavior.

Purpose of the Study:

• To locate novel neutral ten-vertex gold (Au10) cluster structures using computational methods.
• To evaluate the performance of different basis sets and functionals for predicting Au10 properties.
• To compare results with highly accurate, energy-consistent scalar-relativistic pseudopotential methods.

Main Methods:

• Density functional theory (DFT) calculations.
• Geometry optimization and electronic structure analysis.
• Comparison of various basis sets and the B3PW91 functional against established accurate methods.

Main Results:

• Four previously unknown Au10 structures were identified.
• The study provides a comparative analysis of computational efficiency and accuracy.
• Structural parameters for known and novel Au10 systems were determined and discussed.

Conclusions:

• The identified novel structures expand the known structural landscape of Au10 clusters.
• The findings offer guidance on selecting appropriate computational methods for gold cluster research.
• Accurate theoretical predictions are essential for advancing the understanding of gold nanocluster properties.