Atomic-Scale Understanding of Structure and Properties of Complex Pyrophosphate Crystals by First-Principles Calculations

Khaoulaf, Redouane; Adhikari, Puja; Harcharras, Mohamed; Brouzi, Khalid; Ez-Zahraouy, Hamid; Ching, Wai-Yim

doi:10.3390/app9050840

Title: Atomic-Scale Understanding of Structure and Properties of Complex Pyrophosphate Crystals by First-Principles Calculations

Journal Article · 27 February 2019 · Applied Sciences

DOI: https://doi.org/10.3390/app9050840 · OSTI ID:1530864

Khaoulaf, Redouane ^[1]; Adhikari, Puja ^[2]; Harcharras, Mohamed ^[3]; Brouzi, Khalid ^[4]; Ez-Zahraouy, Hamid ^[5];

^[2]

Mohammed V Univ., Rabat (Morocco). Faculty of Sciences, Lab. of Spectroscopy, Molecular Modeling, Materials, Nanomaterials, Water and Environment; Univ. Mohammed, Rabat (Morocco). Lab. of Condensed Matter and Interdisciplinary Sciences, Faculty of Sciences
Univ. of Missouri, Columbia, MO (United States). Dept. of Physics and Astronomy
Univ. Ibn Tofail, Kenitra (Morocco). Lab. of Materials Engineering and Environment
Mohammad Univ., Rabat (Morocco). Energie Materiaux et Developpement Durable
Univ. Mohammed, Rabat (Morocco). Lab. of Condensed Matter and Interdisciplinary Sciences, Faculty of Sciences

The electronic structure and mechanical and optical properties of five pyrophosphate crystals with very complex structures are studied by first principles density functional theory calculations. The results show the complex interplay of the minor differences in specific local structures and compositions can result in large differences in reactivity and interaction that are rare in other classes of inorganic crystals. These are discussed by dividing the pyrophosphate crystals into three structural units. H₂P₂O₇ is the most important and dominating unit in pyrophosphates. The other two are the influential cationic group with metals and water molecules. The strongest P-O bond in P₂O₅ is the strongest bond for crystal cohesion, but O-H and N-H bonds also play an important part. Different type of bonding between O and H atoms such as O-H, hydrogen bonding, and bridging bonds are present. Metallic cations such as Mg, Zn, and Cu form octahedral bonding with O. The water molecule provides the unique H∙∙∙O bonds, and metallic elements can influence the structure and bonding to a certain extent. The two Cu-containing phosphates show the presence of narrow metallic bands near the valence band edge. All this complex bonding affects their physical properties, indicating that fundamental understanding remains an open question.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC03-76SF00098

OSTI ID:: 1530864

Journal Information:: Applied Sciences, Vol. 9, Issue 5; ISSN 2076-3417

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

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electronic structure
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optical properties
first-principles calculations

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