Family of boron fullerenes: general constructing schemes, electron counting rule and ab initio calculations

TL;DR

This paper introduces general construction schemes and an electron counting rule to predict and analyze a large family of stable boron fullerenes, supported by ab initio calculations and applicable to other boron nanostructures.

Contribution

It presents new schemes and rules for predicting stable boron fullerenes and extends these concepts to boron sheets and nanotubes.

Findings

Predicted stable boron fullerenes with specific magic numbers.

Validated stability through ab initio calculations.

Proposed electron counting and hollow rules for stability analysis.

Abstract

A set of general constructing schemes is unveiled to predict a large family of stable boron monoelemental, hollow fullerenes with magic numbers 32+8k (k>=0). The remarkable stabilities of these new boron fullerenes are then studied by intense ab initio calculations. An electron counting rule as well as an isolated hollow rule are proposed to readily show the high stability and the electronic bonding property, which are also revealed applicable to a number of newly predicted boron sheets and nanotubes.