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Small, nonstoichiometric zinc sulfide clusters.
Krum Chuchev1, Joseph J BelBruno
1Department of Chemistry, Dartmouth College, Hanover, New Hampshire 03755, USA.
The Journal of Physical Chemistry. A
|July 13, 2006
Summary
Small zinc sulfide (ZnS) clusters, including nonstoichiometric and ionized forms, were studied. Cyclic structures with preserved bond angles were found to be stable, with ionization causing significant structural changes.
Area of Science:
- Materials Science
- Computational Chemistry
- Solid-State Physics
Background:
- Recent experiments have shown the possibility of forming small, nonstoichiometric zinc sulfide (ZnS) clusters.
- Understanding the fundamental properties of these clusters is crucial for potential applications.
Purpose of the Study:
- To investigate the ground states of small nonstoichiometric zinc sulfide clusters (Zn(n)S(m) and Zn(n)S(m)+).
- To determine the structural preferences and energetic stability of these clusters using computational methods.
Main Methods:
- Density functional theory (DFT) was employed to study the electronic structure and geometry of Zn(n)S(m) clusters.
- Global minima searches were performed to identify the most stable configurations.
Main Results:
- Global minima were predominantly cyclic structures, preserving the S-Zn-S bond angle preference.
- Ionization induced structural relaxation and notable conformational changes.
- Cohesive energies were calculated, showing consistency with experimental observations.
Conclusions:
- The study provides insights into the structural stability of small ZnS clusters.
- Sulfur-sulfur bonding in larger clusters is energetically feasible and should be considered in future research.