Prediction of One-Dimensional Metallicity and π-Band Superconductivity in Rhodizonate Radical Pancakes

Area of Science:

• Condensed matter physics
• Materials science
• Computational chemistry

Background:

• Exploration of novel materials for electronic applications.
• Understanding the behavior of reduced carbon-oxygen compounds.

Purpose of the Study:

• To computationally investigate stable potassium-carbon monoxide salts.
• To predict the electronic properties of these novel compounds.

Main Methods:

• Density Functional Theory (DFT) calculations.
• Analysis of electronic band structure and bonding interactions.

Main Results:

• Prediction of stable K_n(C₆O₆)_m salts with various reduction states.
• Identification of K₃C₆O₆ with equidistantly stacked radical anions.
• Explanation of stability via pancake bonding and ionic repulsion.
• Prediction of metallicity, negative temperature coefficient of resistivity, and π-band superconductivity.

Conclusions:

• Novel potassium-carbon monoxide salts offer a new platform for organic conductors and superconductors.
• The unique electronic properties arise from specific radical stacking and bonding interactions.
• Molecular design of metallic salts is a promising avenue for discovering new electronic materials.