Gauche Effect on 2D Phosphorus Allotropes' Energetics

Layered phosphorus materials hold great potential in a wide range of applications. Although tremendous efforts have been made to investigate energetics of monolayer phosphorus structures, the insight into better understanding their stability from a structure and bonding perspective remains elusive. In this work, the gauche conformation is identified to play an important role in the energetics of reported monolayer phosphorus allotropes via a proposed potential energy function. This study sheds light on the importance of delicate lone pairs' interactions manifested by gauche effect in understanding the stability of phosphorene allotropes.

Automated summary

This study identifies the important role of the gauche conformation in the energetics of monolayer phosphorus allotropes. The stability of phosphorene allotropes is closely related to the delicate interactions of lone pairs manifested by the gauche effect.