ChemInform Abstract: X‐Ray Diffraction Study of Yttrium Iodide.

Astakhova, I. S.; Goryushkin, V. F.; Epifantsev, O. G.

doi:10.1002/chin.199720003

Cited by 1 publication

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“…This implicates that the bulk structure does not contain a perfectly ordered set of identical layers. Parenthetically, it is worth mentioning that in a previous study 43 the crystal structure was also reported using a hexagonal cell (space group 143), thus pointing out the same conclusion. In order to check if such disorder could have any noticeable influence in our calculations, we performed structural optimizations using either a small perfectly ordered rhombohedral cell or a larger hexagonal cell with more structural freedom.…”

Section: D Lui 3 : From Monolayer To Bulksupporting

confidence: 64%

Chirality Effects and Semiconductor versus Metallic Nature in Halide Nanotubes

et al. 2023

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A density functional theory study of the electronic structure of nanostructures based on the hexagonal layers of LuI 3 is reported. Both bulk and slabs with one to three layers exhibit large and indirect bandgaps. Different families of nanotubes can be generated from these layers. Semiconducting nanotubes of two different chiralities have been studied. The direct or indirect nature of the optical gaps depends on the chirality, and a simple rationalization of this observation based on band folding arguments is provided. Remarkably, a metastable form of the armchair LuI 3 nanotubes can be obtained under a structural rearrangement such that some iodine atoms are segregated toward the center of the nanotube forming chains of dimerized iodines. These nanotubes having an Lu 2 N I 5 N backbone are predicted to be metallic and should be immune toward a Peierls distortion. The iodine chains in the inner part of the nanotubes are weakly bound to the backbone so that it should be possible to remove these chains to generate a new series of neutral Lu 2 N I 5 N nanotubes which could exhibit interesting magnetic behavior. Because the LuI 3 structure occurs for a large number of lanthanide and actinide trihalides, a tuning of the optical, transport, and probably magnetic properties of these new families of nanotubes can be a challenging prospect for future experimental studies.

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Section: D Lui 3 : From Monolayer To Bulksupporting

confidence: 64%