Abstract
The solid-state structures of Sodium (Na), Titanium (Ti), Diamond and Graphite, Sodium Chloride (NaCl), Magnesium Oxide (MgO), Cadmium (II) Iodide (CdI2) and Zirconium Chloride (ZrCl) have been explored in details using computational electron density methods; the full-potential linearized augmented plane wave (FPLAPW) method plus local orbital (FPLAPW+lo) embodied in the WIEN2k package code. Topological analysis of their DFT-computed electron densities in tandem with Bader’s Atoms in Molecules (AIM) theory reveals a plethora of stabilizing interactions some of which are really strong. Na and Ti metals reveal only metallic bonding, diamond and graphite show covalent bonding between the carbon-atoms. In addition, there exist Van der Waals forces between the carbon-atoms on adjacent planes in the graphene sheets. NaCl and MgO exhibit electrostatic interactions between the metals (Na, Mg) and non-metals (Cl, O) respectively. Furthermore, there exist Van der Waals interactions between Cl and O atoms. CdI2 and ZrCl both show ionic and Van der Waals forces between the atoms. ZrCl exhibit metallic bonding and NNMs between the Zr-atoms, which are absent in CdI2 due to longer Cd-Cd bond distances. Analyses of the electron density flatness (f), charge transfer index (c) and molecularity (μ) were computed. It is observed that the different types of interactions increase with complexity of the solid-state structures. Finally, non-nuclear maxima (NNM) were identified for the first time in heteroatomic solid-state systems.
Highlights
Atomic packing is of paramount importance in classifying the different types of interactions within crystals [1]
The purpose of this paper is to investigate and interpret the types of stabilizing interactions in some solid-state systems ranging from simple metals (Na, 1, Ti, 2), nonmetals, simple binary ionic compounds (NaCl, 5, Magnesium Oxide (MgO), 6), and complex binary systems (CdI2, 7, Zirconium Chloride (ZrCl), 8)
The exchange-correlation effects are treated in the density functional theory (DFT) within the full-potential linearized augmented plane wave (FPLAPW) formalism, using the generalized gradient approximation (GGA) together with Perdew and Wang functional (PBE96) [16]
Summary
Atomic packing is of paramount importance in classifying the different types of interactions (bonding) within crystals (complexes) [1] These crystals may be finite or extend indefinitely in one, two, or three dimensions and stabilized by ionic, covalent, metallic, Van der Waals or hydrogen bonds. Numerous intermediates have to be recognized, and this makes classification of crystals based on bond types to be complicated and incomprehensive. It is necessary investigate, analyze and discuss the nature and types of bonds in crystals without having prejudged the issue by classifying them as ionic, for example [1]. The ways in which atoms are arranged and interact with one another determines the fundamental characteristics of the solid state
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