Performance of numerical basis set DFT for aluminum clusters

Area of Science:

• Computational chemistry
• Materials science
• Quantum chemistry

Background:

• Aluminum clusters exhibit unique electronic and geometric properties.
• Accurate theoretical descriptions are crucial for understanding aluminum cluster behavior.

Purpose of the Study:

• To compare numerical and Gaussian-type basis sets with DFT for aluminum clusters.
• To evaluate the accuracy of different methods against benchmark calculations and experimental data.

Main Methods:

• Density Functional Theory (DFT) calculations.
• Investigation of Al12XHn clusters (X = Al, Si; n = 0, 1, 2).
• Comparison of double numerical basis set with polarization (DNP) and analytical basis sets using PBE functional.

Main Results:

• The PBE functional with the DNP basis set accurately predicts geometries and binding energies.
• Electronic properties like ionization potentials, electron affinities, and HOMO-LUMO gaps are well-described.
• Numerical basis sets, particularly DNP, show excellent agreement with experimental and high-level theoretical data.

Conclusions:

• DFT with numerical basis sets, especially PBE/DNP, is a reliable and computationally efficient approach for studying aluminum clusters.
• This method provides accurate insights into the properties of Al12XHn systems.
• The findings support the use of PBE/DNP for future investigations in aluminum cluster science.