Phosphorus nanoclusters and insight into the formation of phosphorus allotropes
Dmitry V. Rybkovskiy, Sergey V. Lepeshkin, Vladimir S. Baturin, Anastasiia A. Mikhailova, Artem R. Oganov
Abstract
= 0, 1, 2) clusters. We also compare the energies of the obtained ground-state structures with clusters of different phosphorus allotropes. Clusters of fibrous phosphorus are energetically the closest to the ground states, white phosphorus clusters are found to be less stable, and the least stable allotrope at the nanocluster scale is black phosphorene.
Topics & Concepts
NanoclustersPhosphoreneWhite PhosphorusPhosphorusCluster (spacecraft)Chemical physicsMaterials scienceGround stateCrystallographyIcosahedral symmetryBlack phosphorusNanotechnologyChemistryAtomic physicsPhysicsGrapheneComputer scienceOptoelectronicsProgramming languageMetallurgy2D Materials and ApplicationsMXene and MAX Phase MaterialsBoron and Carbon Nanomaterials Research