Planar tetracoordinate carbons with a double bond in CAl3E clusters

Area of Science:

• Computational Chemistry
• Materials Science
• Inorganic Chemistry

Background:

• Investigating novel carbon structures is crucial for advancing chemical bonding theories.
• Understanding the stability and properties of clusters containing main group elements is an active research area.

Purpose of the Study:

• To systematically explore the potential energy surfaces of CAl3E clusters (E = P, As, Sb, Bi).
• To determine the structural, electronic, and energetic properties of these novel clusters.
• To assess the thermodynamic and kinetic viability of planar tetracoordinate carbon structures.

Main Methods:

• Density Functional Theory (DFT) calculations were employed to map potential energy surfaces.
• High-level ab initio calculations were used for accurate electronic structure determination.
• Wiberg bond indices, adaptive natural density partitioning (ANDP), and magnetic response analyses were performed.

Main Results:

• The global minimum structures for all CAl3E clusters feature a planar tetracoordinate carbon atom.
• Evidence for a C=E double bond was confirmed through Wiberg bond indices, ANDP, and magnetic response.
• Calculations indicate that these planar tetracoordinate carbon clusters are thermodynamically and kinetically stable in the gas phase.

Conclusions:

• The study identifies stable planar tetracoordinate carbon configurations in CAl3E clusters.
• These findings challenge traditional bonding paradigms and highlight the unique chemistry of low-coordinate carbon.
• The demonstrated viability of these clusters opens avenues for their potential synthesis and application.