Related Experiment Video
Updated: Jun 19, 2026

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Generation and characterization of low-energy structures in atomic clusters
J M C Marques1, A A C C Pais, P E Abreu
1Departamento de Química, Universidade de Coimbra, 3004-535 Coimbra, Portugal. qtmarque@ci.uc.pt
Abstract:
Factors relevant for controlling the structures determined in the local optimization of argon clusters are investigated. In particular, the role of volume and shape for the box where initial structures are generated is assessed. A thorough characterization of the optimization is also presented, based on a nearest-neighbor analysis, in clusters ranging from 30 to 55 atoms. This includes the assessment of the degree of preservation of aspects of the initial randomly generated structure in the final optimized counterpart, and the correlation between optimized energy and the number of nearest neighbors and average departure from the diatomic reference distance. The usefulness of this analysis to explore the energy landscape of atomic clusters is also highlighted.
Related Concept Videos
Atomic Structure
Atomic Structure
The Energies of Atomic Orbitals
Electronic Structure of Atoms
An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum numbers: n, l, ml, and...
Trends in Lattice Energy: Ion Size and Charge
The Bohr Model

