High-Angular-Momentum Orbitals and Superatomic Characteristics of Boron-Nitrogen Cages

The functional structures at the nanoscale containing high-angular-momentum (HAM) electrons possess wide potential applications. However, HAM electrons generally exist in high-Z elements, while the related materials are difficult to obtain through either mining or synthesis. Therefore, it is significant to design new materials building blocks to mimic the electronic properties of high-Z elements. In this study, a series of cage structures formed by light elements of boron and nitrogen (BN) have been proven to present superatomic properties. Especially, the superatomic molecular orbitals of the BN cage are found, all containing orbitals occupied by HAM electrons, for example, f, g, and h. Their electronic configurations can be represented as 1S²1P⁶1D¹⁰1F¹⁴2S²2P⁶1G¹⁸2D¹⁰1H¹⁰2F⁶, 1S²1P⁶1D¹⁰1F¹⁴1G¹⁸2S²2P⁶1H²²2D¹⁰2F¹⁴, and 1S²1P⁶1D¹⁰1F¹⁴1G¹⁸1H²²2S²2P⁶2D¹⁰2F¹⁴ for B₁₂N₁₂, B₁₆N₁₆, and B₂₈N₂₈ structures, respectively. These findings open up a prospect of using abundant light elements to form superatomic structures with HAM electronic characteristics and are of significance for the development of functional materials and devices.