# Can CF(3)-functionalized La@C(60) be isolated experimentally and become superconducting?

## TL;DR

This study uses ab initio calculations to explore the stability and electronic properties of CF(3)-functionalized La@C(60), suggesting potential for superconductivity under ambient conditions due to stabilization and electronic effects.

## Contribution

It provides the first theoretical analysis of CF(3) functionalization on La@C(60), identifying stable isomers and implications for superconductivity enhancement.

## Key findings

- CF(3) radicals favor binding to La@C(60) and C(60)
- Stable isomers depend on the number of radicals and charge state
- CF(3) functionalization may increase superconducting critical temperature

## Abstract

Superconducting behavior even under harsh ambient conditions is expected to occur in La@C(60) if it could be isolated from the primary metallofullerene soot when functionalized by CF(3) radicals. We use ab initio density functional theory calculations to compare the stability and electronic structure of C(60) and the La@C(60) endohedral metallofullerene to their counterparts functionalized by CF(3). We found that CF(3) radicals favor binding to C(60) and La@C(60), and have identified the most stable isomers. Structures with an even number m of radicals are energetically preferred for C(60) and structures with odd m for La@C(60) due to the extra charge on the fullerene. This is consistent with a wide HOMO-LUMO gap in La@C(60)(CF(3))(m) with odd m, causing extra stabilization in the closed-shell electronic configuration. CF(3) radicals are both stabilizing agents and molecular separators in a metallic crystal, which could increase the critical temperature for superconductivity.