Vapour pressures of the solid copper (I) halides

Shelton, R.A.J.

doi:10.1039/tf9615702113

Cited by 42 publications

(9 citation statements)

References 2 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…The experimental synthesis of anhydrous cuprous iodide from the starting mixture of the elements is determined by the following reaction [57][58]:…”

Section: Genesis Of γ-Cui Structure As a Copper-driven Assemblymentioning

confidence: 99%

Structure-property relationships in cubic cuprous iodide: A novel view on stability, chemical bonding, and electronic properties

Pishtshev

Karazhanov

2017

The Journal of Chemical Physics

View full text Add to dashboard Cite

Based on the combination of computational DFT and theory-group methods, we performed systematic modeling of γ-CuI structural design at the atomistic level. Being started from the metallic copper lattice, we treated a crystal assembly as a step-wise iodination process characterized in terms of a sequence of intermediate lattice geometries. These geometries were selected and validated via screening of possible structural transformations. The genesis of chemical bonding was studied for three structural transformations by analyzing the relevant changes in topology of valence electron densities. We determined structural trends driven by metal-ligand coupling. This allowed us to suggest the improved scenario of chemical bonding in γ-CuI. In particular, the unconventional effect of spatial separation of metallic and covalent interactions was found to be very important with respect to the preferred arrangements of valence electrons in the iodination process. We rigorously showed that useful electronic and optical properties of γ-CuI origin from the combination of two separated bonding patterns --strong covalency established in I-Cu tetrahedral connections and noncovalent interactions of copper cores caused by the 3d 10 closed-shell electron configurations.The other our finding is that the self-consistency of the GW calculations is crucial for correct determining the dynamic electronic correlations in γ-CuI. Detail reinvestigation of the quasi-particle energy structure by means of the self-consistent GW approach allowed us to explain how p-type electrical conductivity can be engineered in the material.

show abstract

“…The experimental synthesis of anhydrous cuprous iodide from the starting mixture of the elements is determined by the following reaction [57][58]:…”

Section: Genesis Of γ-Cui Structure As a Copper-driven Assemblymentioning

confidence: 99%

Structure-property relationships in cubic cuprous iodide: A novel view on stability, chemical bonding, and electronic properties

Pishtshev

Karazhanov

2017

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…Other studies on CuCl vapor pressure are not entirely consistent below the melting point, due to poor detection of multiple polymeric species [29,32]. The present study uses the IVTAN vapor-pressure data for the temperature range 775 ≤ T ≤ 820 K [39].…”

Section: G Modelmentioning

confidence: 98%

“…Copper chloride's vaporization enthalpy and vapor pressure have been reported previously [29,[31][32][33][34]. At that time, the primary objective was to determine the gas-phase composition of the vapor.…”

Section: Cucl As a Reference Materialsmentioning

confidence: 99%

“…In the event that Reactions (29) and (1) occur simultaneously, the weight change measurements cannot be used to evaluate the vapor pressure and sublimation enthalpy. Moreover, it must be established that there are no secondary reactions beside the sublimation, in the temperature range of interest.…”

Section: Water As An Oxidation Agentmentioning

confidence: 99%

“…Both are analogous metal halides. The CuCl is molten in temperature ranges of interest for the present study and its vapor pressure is well established [27][28][29][30].…”

Section: Cucl As a Reference Materialsmentioning

confidence: 99%

See 2 more Smart Citations