Related Experiment Video
Updated: Mar 29, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Equilibrium Geometries and Structural Stability of the AlmNan (m = 2-4; n = 1-8) Clusters
Hidenori Matsuzawa1, Kazuhiro Sato1, Takuji Hirata1
1Department of Life and Environmental Sciences, Faculty of Engineering, Chiba Institute of Technology, 2-1-1 Shibazono, Narashino, Chiba 275-0023, Japan, and Department of Pure and Applied Chemistry, Faculty of Science and Technology, Tokyo University of Science, Yamazaki, Noda, Chiba 278-8510, Japan.
Abstract:
The stable geometries and formation processes of the AlmNan (m = 2-4; n = 1-8) clusters were investigated using the density functional theory (DFT). The Alm (m = 2-4) structures are maintained in the clusters. The Na atoms are attached to the Al-Al bond or Al plane for less than n = 4 in the AlmNan (m = 2-4) clusters. The odd electron of the attached Na atom is transferred to the Alm part for n ≤ 4 or 5 in the AlmNan (m = 2-4) clusters since the Alm part becomes stable. The Na-Na bonding is formed by the attached Na atom after saturation of the Al-Al bonds or Al atoms. The Al2Na5, Al3Na5, Al3Na6, Al3Na7, and Al3Na8 clusters have a characteristic structure. The Na wing is formed in the Al3Nan (n = 5-8) clusters. The 2S shell containing the 3s orbital of the Na atom and the 3p orbital of the Al atom becomes stable before the occupation of the 1D shell because the electrons are delocalized on the Na plane for n ≥ 5 in the AlmNan (m = 2-4) clusters. The stability of the AlmNan (m = 2-4; n = 1-8) clusters was evaluated by comparison of the vertical ionization potential (IP), HOMO-LUMO gap, adsorption energy of the Na atom, and binding energy per atom.
Related Concept Videos
Stability of Equilibrium Configuration
A stable equilibrium occurs when a system tends to return to its original position when given a small displacement, and the potential energy is at its minimum. An example of a stable equilibrium is when a cantilever beam is fixed at one end and a weight is attached to the other end. If the weight...
Complexation Equilibria: Factors Influencing Stability of Complexes
Relative Stabilities of Alkenes
Metallic Solids
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
Stability of structures
Stability of Substituted Cyclohexanes
The two chair conformations of cyclohexanes undergo rapid interconversion at room temperature. Both forms have identical energies and stabilities, each comprising equal amounts of the equilibrium mixture. Replacing a hydrogen atom with a functional group makes the two conformations energetically non-equivalent.
For example, in...

