Periodic Dispersion-Corrected Approach for Isolation Spectroscopy of N₂ in an Argon Environment: Clusters, Surfaces,...

Area of Science:

• Computational Chemistry
• Materials Science

Background:

• Understanding molecular interactions is key in materials science.
• Nitrogen (N₂) and Argon (Ar) interactions are relevant in various chemical and physical processes.

Purpose of the Study:

• To investigate the structural and spectroscopic properties of N₂-Ar_n complexes (n ≤ 3).
• To study N₂ molecules embedded within an Argon (Ar) matrix.
• To assess the impact of dispersion forces on these systems.

Main Methods:

• Ab initio and Perdew, Burke, and Ernzerhof (PBE) density functional theory with dispersion correction (PBE-D3) were employed.
• Møller-Plesset (MP2) calculations were used for cluster computations.
• A periodic-dispersion corrected model was utilized for the Ar matrix.

Main Results:

• Equilibrium structures and binding energies of N₂-Ar complexes and N₂@Ar were determined.
• Vibrational frequency shifts of N₂ upon complexation or embedding were analyzed.
• Weak N₂-Ar interactions were observed, leading to minimal changes in N₂ equilibrium distance.

Conclusions:

• Dispersion effects are essential for accurate calculations of N₂-Ar systems.
• Computational methods accurately predict structural and spectroscopic parameters.
• The study provides insights into N₂ behavior in Ar environments.