Edge-sharing water prisms.

Area of Science:

• Physical Chemistry
• Computational Chemistry
• Materials Science

Background:

• Regularly shaped water clusters and nanostructures are crucial for self-assembly and functional materials.
• Polyhedral water clusters, including prisms and nanotubes, are well-studied configurations.
• Existing research highlights the significance of water cluster geometry in determining properties.

Purpose of the Study:

• To systematically investigate the structure and properties of a novel class of water clusters: three right prisms sharing an edge (3-prisms).
• To determine if these 3-prism structures correspond to global energy minima for specific water cluster sizes.
• To analyze the topological characteristics and stability of these 3-prism water clusters.

Main Methods:

• Utilized modern computational calculations to identify low-energy water cluster structures.
• Employed the discrete intermolecular interaction model (strong-weak-effective-bond model) for analysis.
• Calculated binding energies using the non-additive Amoeba potential.
• Compared the stability of 3-prisms with other cluster forms using a large database of water cluster networks.

Main Results:

• Identified specific combinations of three right prisms sharing an edge as a new class of water clusters.
• Confirmed that 18- and 20-molecule water clusters with this 3-prism structure represent global energy minima.
• Derived formulas for estimating residual entropy for these edge-sharing water prisms.
• Demonstrated the applicability of the discrete intermolecular interaction model to these 3-prism clusters.

Conclusions:

• The 3-prism water cluster configuration is a significant finding for understanding water self-assembly.
• These structures are energetically favorable and represent global minima for certain water cluster sizes.
• The study provides a framework for analyzing the topological and energetic properties of these novel water clusters.