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Ab Initio Computational Study on Fe2NiP Schreibersite: Bulk and Surface Characterization
ACS Earth and Space Chemistry ( IF 3.4 ) Pub Date : 2021-06-18 , DOI: 10.1021/acsearthspacechem.1c00083 Stefano Pantaleone 1, 2 , Marta Corno 1 , Albert Rimola 3 , Nadia Balucani 2, 4, 5 , Piero Ugliengo 1
ACS Earth and Space Chemistry ( IF 3.4 ) Pub Date : 2021-06-18 , DOI: 10.1021/acsearthspacechem.1c00083 Stefano Pantaleone 1, 2 , Marta Corno 1 , Albert Rimola 3 , Nadia Balucani 2, 4, 5 , Piero Ugliengo 1
Affiliation
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.
中文翻译:
Fe 2 NiP Schreibersite 的Ab Initio 计算研究:本体和表面表征
磷在地球上无处不在,在所有生命系统中都扮演着重要的角色。找到一个合理的益生元磷来源并非易事,因为如今它存在的常见来源是以磷酸盐矿物质的形式存在,而磷酸盐矿物质是相当不溶性和非反应性的材料,使其无法立即掺入生物体中。磷的可能来源来自外源陨石轰击,特别是铁/镍磷化物。这些材料通过与水的简单相互作用产生含氧磷化合物,这些化合物很容易与有机分子反应,从而形成 C-O-P 键。在目前的工作中,对金属 Fe 2进行了 PBE 水平(包括色散相互作用)的周期性从头算模拟NiP schreibersite,作为金属陨石中相对丰富的成分,以表征这种材料的整体和表面的结构、能量和振动特性。目的是研究不同表面之间的相对稳定性,并表征矿物的纳米晶体形态。
更新日期:2021-07-15
中文翻译:
Fe 2 NiP Schreibersite 的Ab Initio 计算研究:本体和表面表征
磷在地球上无处不在,在所有生命系统中都扮演着重要的角色。找到一个合理的益生元磷来源并非易事,因为如今它存在的常见来源是以磷酸盐矿物质的形式存在,而磷酸盐矿物质是相当不溶性和非反应性的材料,使其无法立即掺入生物体中。磷的可能来源来自外源陨石轰击,特别是铁/镍磷化物。这些材料通过与水的简单相互作用产生含氧磷化合物,这些化合物很容易与有机分子反应,从而形成 C-O-P 键。在目前的工作中,对金属 Fe 2进行了 PBE 水平(包括色散相互作用)的周期性从头算模拟NiP schreibersite,作为金属陨石中相对丰富的成分,以表征这种材料的整体和表面的结构、能量和振动特性。目的是研究不同表面之间的相对稳定性,并表征矿物的纳米晶体形态。