Retracted Article: A highest stable cluster Au₅₈ (C ₁) re-optimized via a density-functional tight-binding (DFTB)...

Area of Science:

• Materials Science
• Computational Chemistry
• Nanotechnology

Background:

• Gold atomic clusters exhibit unique properties due to relativistic effects, often forming planar or hollow cage-like structures.
• Understanding the vibrational spectrum of gold clusters is crucial for predicting their behavior and potential applications.

Purpose of the Study:

• To calculate and analyze the vibrational spectrum of a re-optimized neutral gold cluster (Au58).
• To investigate the influence of size, atomic arrangement, and morphology on the vibrational properties of gold clusters.
• To propose and validate a novel shell-like structure for medium-sized gold clusters.

Main Methods:

• Numerical finite-difference approach.
• Density-functional tight-binding (DFTB) method for electronic structure calculations.
• First-principles calculations to determine cluster structure and stability.

Main Results:

• The vibrational spectrum of Au58 was predicted, ranging from 3.88 to 304.49 cm⁻¹.
• Vibrational frequencies were found to be strongly dependent on cluster size and atomic arrangement.
• A robust double-shell structure, resembling a skeleton or helmet with a hollow inner shell, was proposed for medium-sized gold clusters.
• The C1 symmetry of the cluster was confirmed through vibrational spectroscopy and temperature-dependent studies.

Conclusions:

• The vibrational spectrum of gold clusters is a sensitive indicator of their size, structure, and morphology.
• Medium-sized gold clusters can adopt stable shell-like structures, challenging previous assumptions.
• This research provides new insights into the fundamental properties of gold nanoparticles and their potential applications.