Growth and structural properties of Mg(N) (N = 10-56) clusters: density functional theory study

Area of Science:

• Computational materials science
• Quantum chemistry
• Condensed matter physics

Background:

• Understanding the structural and electronic properties of metallic clusters is crucial for materials science.
• Magnesium clusters (MgN) are of interest due to their unique electronic and geometric characteristics.

Purpose of the Study:

• To investigate the structural and electronic properties of magnesium clusters (MgN) for N = 10–56.
• To elucidate the evolutionary trends and peculiar growth patterns of these clusters.
• To compare findings with experimental data and theoretical results for other metallic clusters, such as sodium.

Main Methods:

• Utilized the minima hopping global geometry optimization method.
• Employed density functional theory (DFT) for potential energy surface calculations.
• Performed stability analysis to identify magic numbers.

Main Results:

• Identified most global minima as non-symmetric for N > 20.
• Observed a peculiar cyclic growth pattern where core and surface regions grow alternatively.
• Surface energy analysis revealed distinct signatures correlating with core atom increases.
• Predicted stable cluster sizes (magic numbers) that closely match experimental observations.

Conclusions:

• Magnesium cluster growth exhibits distinct core-surface dynamics and cyclic patterns.
• The theoretical predictions for magic numbers strongly agree with experimental findings.
• The study provides valuable insights into the structure, stability, and growth mechanisms of magnesium clusters, with implications for nanoscale materials design.