Related Experiment Video
Updated: Aug 3, 2025
10:37
Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
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Principles of isomer stability in small clusters
Giuseppe Fisicaro1, Bastian Schaefer2, Jonas A Finkler2
1Consiglio Nazionale delle Ricerche, Istituto per la Microelettronica e Microsistemi (CNR-IMM), Z.I. VIII Strada 5 I-95121 Catania Italy Giuseppe.Fisicaro@imm.cnr.it.
Materials Advances
|April 7, 2023
Summary
We explored 44,000 cluster isomers to find stability principles. Optimally matched clusters, where electron shells align with atomic structure, explain stability trends across various elements and charges.
Area of Science:
- * Computational chemistry and condensed matter physics.
- * Investigating the stability and structure of atomic clusters.
Background:
- * Understanding cluster stability is crucial for materials science.
- * Traditional models like spherical jellium fail for small, non-metallic clusters.
Purpose of the Study:
- * To identify general principles governing the stability of small atomic clusters.
- * To develop a unified framework for predicting cluster structures and stability trends.
Main Methods:
- * Generated a database of 44,000 isomers for 58 clusters using Minima Hopping on the density functional theory level.
- * Analyzed structural (bond lengths, coordination, shape) and electronic (shell filling, hardness) descriptors.
- * Studied neutral, anionic, and cationic clusters across the third period (Na to Ge).
Main Results:
- * Metallic clusters favor compact shapes, but specific atom numbers can disrupt sphericity.
- * Non-metallic clusters deviate from compact spherical structures.
- * Introduced the concept of 'optimally matched clusters' where electronic shell filling dictates stability.
- * This model explains stability trends for metallic, silicon, and germanium clusters.
Conclusions:
- * The 'optimally matched cluster' concept provides a unified explanation for stability across diverse cluster types.
- * This framework moves beyond jellium models and specific structural motifs.
- * Enables prediction of cluster structures and stability trends for a wide range of systems.
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