Cu 4s → 4p atomic like excitations in the Ne matrix

Area of Science:

• Atomic physics
• Solid-state chemistry
• Quantum mechanics

Background:

• Experimental studies of copper (Cu) atom excited states in neon (Ne) matrices suggest a 4p(1) electronic configuration.
• The origins of triplet and quartet states remain unclear, with trapping site variations proposed to explain spectral complexity.

Purpose of the Study:

• To clarify the electronic structures of ground and excited states of Cu atoms in Ne matrices.
• To elucidate the role of matrix environment and interactions in observed spectral features.

Main Methods:

• Ab initio molecular orbital calculations using a cluster model.
• Simulations focused on a face-centered cubic (fcc)-like Ne cluster (66 atoms) with a central Cu atom.

Main Results:

• A large vacancy with residual Ne atoms in the first coordination shell is essential for reproducing experimental spectra.
• The presence of residual Ne atoms explains the observation of more than three excited states.
• Both electron-electron (including crystal field) and spin-orbit interactions are significant.

Conclusions:

• The study clarifies the electronic structure of Cu in Ne matrices, identifying a specific vacancy model.
• The findings reconcile theoretical calculations with experimental spectral data, highlighting the importance of matrix interactions.