On the SmCo dimer: a detailed density functional theory analysis.

Area of Science:

• Quantum Chemistry
• Materials Science
• Spectroscopy

Background:

• Understanding the electronic and spectroscopic properties of diatomic metal dimers is crucial for materials science.
• Samarium-cobalt (SmCo) compounds are known for their magnetic properties, but the dimer's characteristics are less explored.

Purpose of the Study:

• To investigate the ground state spectroscopic and electronic features of the SmCo dimer.
• To determine the spin multiplicity of the SmCo dimer.
• To characterize the Sm-Co atomic interaction.

Main Methods:

• Density functional theory (DFT) calculations were employed.
• Twenty-one different exchange-correlation functionals were utilized.
• Effective core potential level approximation was applied.

Main Results:

• The spin multiplicity of the SmCo dimer was consistently predicted to be 10 across most functionals.
• The Sm-Co interaction was approximated by a Lennard-Jones potential curve.
• Calculated binding energy (D(e)) ranged from 1.08-1.77 eV for multiplicity 10.

Conclusions:

• The SmCo dimer predominantly exists with a spin multiplicity of 10.
• The interatomic forces can be reasonably modeled using Lennard-Jones potentials.
• Key spectroscopic parameters like equilibrium distance (r(e) = 2.975 ± 0.035 Å) and fundamental frequency (ω(e) = 120 ± 10 cm⁻¹) were determined.