Structure and Bonding in Amorphous Red Phosphorus **
Abstract: Amorphous red phosphorus (a‐P) is one of the remaining puzzling cases in the structural chemistry of the elements. Here, we elucidate the structure, stability, and chemical bonding in a‐P from first principles, combining machine‐learning and density‐functional theory (DFT) methods. We show that a‐P structures exist with a range of energies slightly higher than those of phosphorus nanorods, to which they are closely related, and that the stability of a‐P is linked to the degree of structural relaxation and medium‐range order. We thus complete the stability range of phosphorus allotropes [Angew. Chem. Int. Ed. 2014, 53, 11629] by now including the previously poorly understood amorphous phase, and we quantify the covalent and van der Waals interactions in all main phases of phosphorus. We also study the electronic densities of states, including those of hydrogenated a‐P. Beyond the present study, our structural models are expected to enable wider‐ranging first‐principles investigations—for example, of a‐P‐based battery materials.
- Location
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Deutsche Nationalbibliothek Frankfurt am Main
- Extent
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Online-Ressource
- Language
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Englisch
- Bibliographic citation
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Structure and Bonding in Amorphous Red Phosphorus ** ; day:05 ; month:05 ; year:2023 ; extent:9
Angewandte Chemie / International edition. International edition ; (05.05.2023) (gesamt 9)
- Creator
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Zhou, Yuxing
Elliott, Stephen R.
Deringer, Volker L.
- DOI
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10.1002/anie.202216658
- URN
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urn:nbn:de:101:1-2023050515405240441258
- Rights
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Open Access; Der Zugriff auf das Objekt ist unbeschränkt möglich.
- Last update
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14.08.2025, 10:49 AM CEST
Data provider
Deutsche Nationalbibliothek. If you have any questions about the object, please contact the data provider.
Associated
- Zhou, Yuxing
- Elliott, Stephen R.
- Deringer, Volker L.
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Cluster Fragments in Amorphous Phosphorus and their Evolution under Pressure
Amorphous 2D‐Nanoplatelets of Red Phosphorus Obtained by Liquid‐Phase Exfoliation Yield High Areal Capacity Na‐Ion Battery Anodes
Amorphous Silica Controls Water Storage Capacity and Phosphorus Mobility in Soils
Metastable phases of Ag–Si: amorphous Si and Ag-nodule mediated bonding
Red Phosphorus Potassium‐Ion Battery Anodes
Fundamentals of amorphous solids : structure and properties
Local dynamics and structure of amorphous alloys
Predicting Electronic Structure of Realistic Amorphous Surfaces
Stabilizing black phosphorus nanosheets via edge-selective bonding of sacrificial C60 molecules
Electronic structure of vanadium phosphorus oxides
Structure, bonding and reactivity of heterocyclic compounds
Bonding and structure
Cluster Fragments in Amorphous Phosphorus and their Evolution under Pressure
Amorphous 2D‐Nanoplatelets of Red Phosphorus Obtained by Liquid‐Phase Exfoliation Yield High Areal Capacity Na‐Ion Battery Anodes
Amorphous Silica Controls Water Storage Capacity and Phosphorus Mobility in Soils
Metastable phases of Ag–Si: amorphous Si and Ag-nodule mediated bonding
Red Phosphorus Potassium‐Ion Battery Anodes
Fundamentals of amorphous solids : structure and properties
Local dynamics and structure of amorphous alloys
Predicting Electronic Structure of Realistic Amorphous Surfaces
Stabilizing black phosphorus nanosheets via edge-selective bonding of sacrificial C60 molecules
Electronic structure of vanadium phosphorus oxides