Physical and chemical properties of Cu(i) compounds with O and/or H

Abstract

The electronic structure and chemical bonding of Cu(i) compounds with O and/or H are investigated using ab initio calculations based on density functional theory.

Breaking the Gordian Knot in the Structural Chemistry of Polyoxometalates: Copper(II)–Oxo/Hydroxo Clusters

“…As can be seen from the above discussion, many fields of the POCu chemistry still remain in their infancy. From a synthetic point of view, the further exploration of POCus toward their new structural as well as reduced and yet elusive higher oxidized purely inorganic and inorganic–organic hybrid derivatives should be pursued.…”

Novel red-emitting phosphor Li2MgZrO4:Mn4+,Ga3+ for warm white LEDs based on blue-emitting chip

“…In recent years, many new Mn 4+ doped oxide phosphors have been developed and some Mn 4+ doped oxide phosphors reported can give very efficient red or deep red emission under near ultraviolet excitation. [46][47][48][49] Regretfully, their emission intensities under blue excitation are usually much weaker than that under near ultraviolet excitation. This makes it difficult to meet the need of W-LEDs application based on blue-emitting InGaN chip.…”

Exploring configurational degrees of freedom in disordered solids

“…Very little experimental information is available about the structure and stability of a bulk form of cuprous hydroxide CuOH. In this connection, CuOH was recently studied theoretically and experimentally [1,[3][4][5]. A structural model of CuOH was proposed where this compound is viewed as a result of cation substitution of Cu + by H + .…”

“…The crystal structures of many oxides and hydroxides exhibit configurational disorder which makes important contributions to the physical and chemical properties of these compounds. In our recent studies [1][2][3][4][5] we employed ab initio calculations based on density functional theory (DFT) to study the relationships between the structural characteristics of oxide-hydroxides of aluminum and copper and their physical and chemical properties. In particular, we considered different structural models of pure and hydrogen-bearing -Al 2 O 3 to investigate the effect of hydrogen on the structural stability of gamma-alumina [2].…”

“…In particular, we considered different structural models of pure and hydrogen-bearing -Al 2 O 3 to investigate the effect of hydrogen on the structural stability of gamma-alumina [2]. Also, the configurational space of cuprous hydroxide CuOH was systematically explored to identify the most energetically favorable structure and to accurately estimate its thermodynamic properties [4,5]. When estimating the free energy of the competing structural models of gammaalumina and cuprous hydroxide, it is essential to take into account the configurational entropy [2,4].…”