Comment on the stability of decorated C 48 B 12 heterofullerene

TL;DR

This study uses ab-initio methods to identify the most stable decorated C48B12 heterofullerene structures, challenging previous assumptions about their configurations and providing new insights into their potential for hydrogen storage.

Contribution

It presents a comprehensive, unbiased structure search revealing the true ground states of decorated C48B12 heterofullerenes, correcting prior proposed structures.

Findings

Most previously proposed structures are not the true ground states.

Identified lowest-energy configurations for Be, Ca, Li, and Sc decorated C48B12.

Provides a basis for better understanding of heterofullerene stability.

Abstract

A good hydrogen storage material should adsorb hydrogen in high concentrations and with optimal binding energies. Numerous mixed carbon boron fullerenes which are decorated with metal atoms were previously constructed by hand and proposed as a promising material in this context. We present a fully ab-initio, unbiased structure search in the configurational space of decorated C48B12 and find that most of the hitherto postulated ground state structures are not ground states. We determine the energetically lowest configurations for Be, Ca, Li and Sc decorated C48B12 clusters.