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

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

  • Weiyu Xie
  • Jia Wang
  • Jianpeng Wang
  • Xiaochen Wu
  • Zhigang Wang

Related Research Unit(s)

Detail(s)

Original languageEnglish
Pages (from-to)3881-3885
Journal / PublicationJournal of Physical Chemistry C
Volume124
Issue number6
Online published16 Jan 2020
Publication statusPublished - 13 Feb 2020

Abstract

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.

Research Area(s)

  • ANALOGS, HYBRIDIZATION, FULLERENES, STABILITY, ELEMENTS, STATES

Citation Format(s)

High-Angular-Momentum Orbitals and Superatomic Characteristics of Boron-Nitrogen Cages. / Xie, Weiyu; Wang, Jia; Wang, Jianpeng; Wu, Xiaochen; Wang, Zhigang; Zhang, Rui-Qin.

In: Journal of Physical Chemistry C, Vol. 124, No. 6, 13.02.2020, p. 3881-3885.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review