Ab-initio computational study on Fe2NiP schreibersite : bulk and surface characterization
Pantaleone, Stefano (Università degli Studi di Torino. Dipartimento di Chimica)
Corno, Marta (Università degli Studi di Torino. Dipartimento di Chimica)
Rimola, Albert (Universitat Autònoma de Barcelona. Departament de Química)
Balucani, Nadia (Università degli Studi di Perugia. Dipartimento di Chimica, Biologia e Biotecnologie)
Ugliengo, Piero (Università degli Studi di Torino. Dipartimento di Chimica)

Fecha:	2021
Resumen:	Phosphorus is ubiquitous in planet Earth and plays a fundamental role in all living systems. Finding a reasonable prebiotic source of phosphorus is not trivial, as common sources where it is present nowadays are in the form of phosphate minerals, which are rather insoluble and nonreactive materials, making it unavailable for ready incorporation in living organisms. A possible source of phosphorus is from exogenous meteoritic bombardment and, in particular, iron/nickel phosphides. These materials, by simple interaction with water, produce oxygenated phosphorus compounds, which can easily react with organic molecules, thus forming C-O-P bonds. In the present work, periodic ab initio simulations at the PBE level (inclusive of dispersion interactions) have been carried out on metallic Fe2NiP schreibersite, as a relatively abundant component of metallic meteorites, in order to characterize the structural, energetic, and vibrational properties of both bulk and surfaces of this material. The aim is to study the relative stability among different surfaces and also to characterize the nanocrystal morphology of the mineral.
Ayudas:	European Commission 865657 Agencia Estatal de Investigación CTQ2017-89132-P Agència de Gestió d'Ajuts Universitaris i de Recerca 2017/SGR-1323
Derechos:	Tots els drets reservats.
Lengua:	Anglès
Documento:	Article ; recerca ; Versió acceptada per publicar
Materia:	Meteorites ; Phosphorus problem ; DFT ; Prebiotic chemistry ; Surface modeling
Publicado en:	ACS Earth and Space Chemistry, Vol. 5, Issue 7 (July 2021) , p. 1741-1751, ISSN 2472-3452

DOI: 10.1021/acsearthspacechem.1c00083

Postprint 42 p, 1.9 MB

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