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Related Experiment Video

Updated: Aug 7, 2025

Author Spotlight: Experimental Approaches for the Synthesis of Low-Valent Metal-Organic Frameworks from Multitopic Phosphine Linkers

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Structure and Bonding in Amorphous Red Phosphorus.

Yuxing Zhou¹, Stephen R Elliott², Volker L Deringer¹

¹Department of Chemistry, Inorganic Chemistry Laboratory, University of Oxford, Oxford, OX1 3QR, UK.

Angewandte Chemie (International Ed. in English)

|March 14, 2023

Summary

This summary is machine-generated.

Amorphous red phosphorus (a-P) structures are clarified using machine learning and DFT. Their stability is linked to structural relaxation and medium-range order, completing the understanding of phosphorus allotropes.

Keywords:

Allotropes of Phosphorus Amorphous Materials Electronic Structure Machine Learning Solid-State Structures

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Area of Science:

Materials Science
Solid State Chemistry
Computational Chemistry

Background:

Amorphous red phosphorus (a-P) presents a significant challenge in elemental structural chemistry.
Understanding a-P's structure and stability is crucial for advancing materials science.

Purpose of the Study:

To elucidate the structure, stability, and chemical bonding of amorphous red phosphorus (a-P).
To integrate a-P into the known stability range of phosphorus allotropes.
To provide foundational models for future a-P based material research.

Main Methods:

Utilized first-principles calculations.
Combined machine-learning algorithms with density-functional theory (DFT).

Main Results:

Identified a-P structures with energies slightly above phosphorus nanorods.
Established a link between a-P stability, structural relaxation, and medium-range order.
Quantified covalent and van der Waals interactions across phosphorus allotropes.
Investigated electronic densities of states for a-P and hydrogenated a-P.

Conclusions:

The study completes the stability spectrum of phosphorus allotropes by including the amorphous phase.
Structural models of a-P are established, facilitating further first-principles studies.
The findings pave the way for investigating a-P in applications like battery materials.