Boron Fullerenes: A First-Principles Study

TL;DR

This study uses first-principles calculations to identify stable boron fullerene structures, revealing their relation to boron sheets and advancing understanding of boron nanotube formation.

Contribution

It introduces the first computational analysis of boron fullerenes, highlighting their stability and structural similarities to boron sheets.

Findings

Most stable fullerene contains 180 boron atoms

Boron fullerenes resemble B12 icosahedron with crossing double-rings

Stable boron sheets are not necessarily precursors to stable cages

Abstract

A family of unusually stable boron cages was identified and examined using first-principles local density functional method. The structure of the fullerenes is similar to that of the B12 icosahedron and consists of six crossing double-rings. The energetically most stable fullerene is made up of 180 boron atoms. A connection between the fullerene family and its precursors, boron sheets, is made. We show that the most stable boron sheets are not necessarily precursors of very stable boron cages. Our finding is a step forward in the understanding of the structure of the recently produced boron nanotubes.