Study on the Electronic Structure and Stability of Some Endohedral Fullerenes - RE3N@C80 (RE = Sc, Y, La) by PM7

TL;DR

This study explores the electronic properties and stability of specific endohedral fullerenes containing rare earth nitrides using the semiempirical PM7 method, providing insights into their potential applications.

Contribution

It applies the PM7 semiempirical method to analyze the electronic structure and stability of RE3N@C80 fullerenes, a novel application for these compounds.

Findings

Electronic structures of RE3N@C80 fullerenes characterized.

Stability assessments of benzyne-adducts conducted.

Insights into potential applications of these fullerenes obtained.

Abstract

In this paper, we investigated the electronic structure of some endohedral fullerenes containing rare earth nitride and the stability of their benzyne-adducts by PM7, the semiempirical Hatree-Fock method.