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Computation 2018, 6(2), 30; https://doi.org/10.3390/computation6020030

First Principles Study of Topochemical Effects and Electronic Structure Relationships between ANCl and A2N2Se (A = Zr, Ce) Assimilated to Pseudo-Binaries: {AN}Cl and {A2N2}Se

1
Lebanese German University (LGU), Sahel-Alma Campus, P.O. Box 206 Jounieh, Lebanon
2
Formerly at CNRS, ICMCB, University of Bordeaux, 351 cours de la Libération, 33400 Talence, France
Received: 16 March 2018 / Revised: 22 March 2018 / Accepted: 28 March 2018 / Published: 2 April 2018
(This article belongs to the Special Issue Ab Initio Modelling in Solid State Chemistry)
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Abstract

Topochemical and electronic structure relationships are shown upon going from ANCl to A2N2Se (A = Zr, Ce) through metathesis. The chalcogen Se (divalent) displacing halogen Cl (monovalent) modifies the arrangements of A–N monolayers within ANCl (…Cl|{AN}|Cl… sequences) to double layers in A2N2Se (…Se|{A2N2}|Se… sequences). The investigation carried out in the framework of the quantum density functional theory DFT points to peculiar features pertaining to the dominant effect of the A–N covalent bond stronger than ionic A–Cl and ionocovalent A–Se, as identified from analyses of bonding from overlap integral, charge transfer, electron localization function mapping. Electronic density of states shows semi-conducting behavior due to the tetravalent character of A. The resulting overall pseudo-binary compounds are expressed formally with full ionization as {AN}Cl and {A2N2}Se. View Full-Text
Keywords: DFT; nitride-chloride; nitride-selenide; crystal structure; chemical bond DFT; nitride-chloride; nitride-selenide; crystal structure; chemical bond
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).
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Matar, S.F. First Principles Study of Topochemical Effects and Electronic Structure Relationships between ANCl and A2N2Se (A = Zr, Ce) Assimilated to Pseudo-Binaries: {AN}Cl and {A2N2}Se. Computation 2018, 6, 30.

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