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Excess electron solvation in ammonia clusters.

Bence Baranyi¹, László Turi¹

¹Eötvös Loránd University, Institute of Chemistry, P.O. Box 32, Budapest 112 H-1518, Hungary.

The Journal of Chemical Physics

|November 30, 2019

Summary

This summary is machine-generated.

Ammonia cluster anions (NH3)n- exhibit increasing electron binding energies up to n=8. Larger clusters (n=12-32) show weaker binding than experimental data suggests, with electrons localized on the surface.

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Electrochemically and Bioelectrochemically Induced Ammonium Recovery

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Published on: January 22, 2015

Area of Science:

Physical Chemistry
Computational Chemistry
Chemical Physics

Background:

Ammonia cluster anions are model systems for studying electron solvation.
Understanding their stability and electronic properties is crucial for various chemical phenomena.

Purpose of the Study:

To investigate the stability and vertical detachment energy (VDE) of ammonia cluster anions (NH3)n- for n = 3-32.
To explore the nature of excess electron states in these clusters.

Main Methods:

Quantum chemical calculations (DFT, MP2, coupled-cluster)
Molecular dynamics simulations (semiempirical and ab initio)
Vertical Detachment Energy (VDE) calculations

Main Results:

For n=3-8, VDE increases with size, reaching ~200 meV, with electrons in dipole-bound states.
The first branched hydrogen-bonding cluster was identified at n=7.
For n=12-32, electron binding energies (~100 meV) are weaker than experimental extrapolations, with surface-bound states observed.

Conclusions:

Ammonia cluster anions exhibit size-dependent electron binding properties.
Observed binding energies for larger clusters deviate from experimental trends, suggesting diffuse, surface-localized electron states.