E₆C₁₅ (E = Si-Pb): polycyclic aromatic compounds with three planar tetracoordinate carbons.

Area of Science:

• Computational Chemistry
• Materials Science
• Inorganic Chemistry

Background:

• Planar tetra-coordinate carbon (ptC) structures are rare but highly sought after in chemistry.
• Aromatic polycyclic frameworks offer potential scaffolds for stabilizing unusual bonding motifs.

Purpose of the Study:

• To systematically explore the potential energy surface of E6C15 (E = Si-Pb) compounds.
• To identify stable structures featuring three planar tetra-coordinate carbons (ptCs) or quasi-ptCs.
• To assess the suitability of these structures for future material design.

Main Methods:

• Systematic exploration of the potential energy surface using computational methods.
• Analysis of structural stability and electronic properties.
• Identification of global minima configurations.

Main Results:

• Two global minima with three ptCs were identified for E6C15 (E = Si-Pb).
• Two global minima with three quasi-ptCs were also found.
• The identified structures are aromatic polycyclic templates.

Conclusions:

• Stable E6C15 structures with three ptCs or quasi-ptCs can be synthesized.
• These structures provide a versatile platform for designing novel materials.
• The ptC texture is preserved, enabling further functionalization.