Can CF₃-Functionalized La@C₆₀ Be Isolated Experimentally and Become Superconducting?

Area of Science:

• Computational Chemistry
• Materials Science
• Condensed Matter Physics

Background:

• Endohedral metallofullerenes like La@C60 exhibit interesting electronic properties.
• Functionalization of fullerenes can alter their stability and electronic behavior.
• Superconductivity in metallofullerenes is a key area of research.

Purpose of the Study:

• To investigate the stability and electronic structure of C60 and La@C60 functionalized with CF3 radicals.
• To determine the preferred binding sites and isomers for CF3 functionalization.
• To assess the potential impact of CF3 functionalization on superconductivity in La@C60.

Main Methods:

• Ab initio density functional theory (DFT) calculations were employed.
• Comparison of the stability and electronic structure of pristine and functionalized fullerenes.
• Identification of energetically favorable isomers for CF3 radical addition.

Main Results:

• CF3 radicals show a favorable binding affinity to both C60 and La@C60.
• Energetically preferred isomers depend on the number of CF3 radicals: even for C60, odd for La@C60.
• La@C60 functionalized with an odd number of CF3 radicals exhibits a wide HOMO-LUMO gap, indicating enhanced stability.

Conclusions:

• CF3 functionalization stabilizes La@C60 and acts as a molecular separator.
• The observed electronic stabilization in La@C60(CF3)m (odd m) suggests potential for increased superconducting critical temperatures.
• This study provides theoretical insights into designing advanced superconducting materials based on functionalized metallofullerenes.