Related Experiment Video
Updated: Jan 1, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Identification of Magic Numbers in Homonuclear Clusters: The ε3 Stability Ranking Function
Gabriel F S Fernandes1, Francisco B C Machado1, Luiz F A Ferrão1
1Departamento de Química , Instituto Tecnológico de Aeronáutica , São José dos Campos , SP 12228-900 , Brasil.
Abstract:
With the rise of cluster-assembled materials, an index that is able to rank and identify stable clusters or molecules is of great interest in materials sciences and engineering. In the present work, we applied a stability ranking function (ε3) in nanoclusters formed by simple metals (Na, Mg), main group elements (Al), or transition metals (Ti, Cu). The ε3 function parameters are molecular properties derived from the wave function. These parameters can be divided into kinetic and thermodynamic descriptors, in which the kinetic descriptors are the ionization potential and electronic excitation energy, while the atomization free Gibbs energy is the thermodynamic one. This simple ε3 function was able to identify the possible magic numbers of the studied clusters across the periodic table in a good agreement with previous experimental and theoretical works.
Related Concept Videos
¹H NMR Chemical Shift Equivalence: Homotopic and Heterotopic Protons
Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule
Nuclear Stability
To hold positively charged protons together...
¹H NMR: Interpreting Distorted and Overlapping Signals
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
¹H NMR: Complex Splitting
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied...
Atomic Nuclei: Nuclear Spin State Population Distribution

