Thermodynamics of gaseous strontium and calcium cerates studied by Knudsen effusion mass spectrometry and estimation of relative electron ionization cross-section for CeO(g).

Rationale: Ceria-based systems are of great interest because of their unique properties. Such systems may be used as anode materials for SOFCs or in oxygen sensors. The exploitation of these materials often requires high temperatures.

Argentophillic interactions in argentum chalcogenides: First principles calculations and topological analysis of electron density.

The plasticity of Ag S and Ag Se crystals important for applications is associated mainly with AgAg metallophilic bonds, which are related to van der Waals interactions and therefore are not directed. This is demonstrated by the first principles DFT M06 LCAO calculations of Ag X (X = S, Se) crystals (periodic model) and hypothetical molecules X Ag (X = S, Se; n = 1, 2, 4) in gas phase (molecular model). A topological analysis of the calculated electron density, was performed both for periodic and molecular models of Ag X (X = S, Se).

Thermodynamic properties of gaseous BaSnO and Ba O studied by Knudsen effusion mass spectrometry.

Rationale: BaSnO is an interesting technical and industrial ceramic, with uses in many areas of electronic technology. Currently, there is great interest in this ceramic material because of its potential as a transparent conductive oxide. Due to its good chemical stability, it is also used as a surface processing material in the synthesis of electroluminophores.

Thermochemical study of gaseous indium-arsenic sulfosalt.

Rationale: Sulfide systems are often used at high temperatures, when vaporization of the components is enabled. Sulfide ores are used as sources of various metals and nonmetals and gaseous sulfides, and sulfosalts may also play a role in the atmosphere chemistry of hot rocky exoplanets. To predict the existence and thermal stability of gaseous sulfides and sulfosalts it is important to know their thermodynamic characteristics.

Thermodynamic properties of gaseous cerium phosphate studied by Knudsen effusion mass spectrometry.

Gaseous CePO has been identified by Knudsen effusion mass spectrometry during vaporization of CeO and magnesium diphosphate from tungsten double, two-temperature effusion cell. Structure and molecular parameters of gaseous cerium phosphate under study were determined using quantum chemical calculations. On the basis of equilibrium constants measured for gas-phase reaction, standard formation enthalpy of CePO was determined to be -508 ± 41 kJ ⋅ mol at the temperature 298 K.

Evaluation of relative electron ionization cross-sections for some oxides and oxyacid salts.

Rationale: The total or relative cross-sections for the ionization of polyatomic molecules by electron ionization are essential data in a wide range of applications. In addition to the total ionization cross-sections, relative ionization cross-sections are sometimes also required. Accurate values of electron ionization cross-sections of high-temperature vapor species are of importance in mass spectrometric investigations.

Thermodynamics of gaseous barium cerate studied by Knudsen effusion mass spectrometry.

Rationale: BaCeO3 species, which are known to be excellent proton conductors, are potential candidates as electrolytes in hydrogen concentrators and fuel cells. Oxides of barium and cerium, with their reactivity can, in turn, form gaseous associates - complex molecules with two different types of atoms (not including oxygen). To predict the possibility of the existence of gaseous associates formed by barium and cerium oxides it is important to know their thermodynamic characteristics.

Thermodynamic study of gaseous tin molybdates by high-temperature mass spectrometry.

Rationale: Molybdenum and tin are components of various construction materials which are often used at high temperature and in an oxidizing atmosphere. Oxides of molybdenum and tin, with their high reactivity, can, in their turn, form a number of gaseous compounds. To predict the possibility of the existence of gaseous associates formed by tin and molybdenum oxides it is important to know their thermodynamic characteristics.

Symmetry classification of electron and phonon states in TiO2 -based nanowires and nanotubes.

Procedure for deriving Wyckoff positions for nanowires (NWs) and nanotubes (NTs) from Wyckoff positions of ambient space group is described. It is proposed how to use SITESYM code available on Bilbao Crystallographic Server to calculate representations induced from orbit stabilizers for 1-periodic groups. This procedure is demonstrated on the example of TiO2 rutile-based NWs.

Gaseous titanium molybdates and tungstates: thermodynamic properties and structures.

Rationale: Titanium is a component of various construction materials, which is often used at high temperature and in an oxidizing atmosphere. Thermally stable even at high temperatures, titanium compounds may appear in the condensed phase. To predict the possibility of existence of gaseous associates formed by titanium oxides it is important to know their thermodynamic characteristics.

Stability and structures of gaseous In2MoO4, In2WO4 and In2W2O7.

A number of gaseous oxyacid salts have been identified by Knudsen effusion mass spectrometry by vaporizing In2O3 from molybdenum or tungsten double two-temperature cells. The stability of gaseous molecules In2MoO4, In2WO4, and In2W2O7 was deduced from the measurements. The structures and molecular parameters of all investigated salts were obtained using quantum chemical calculations.

Thermodynamic properties and structure of gaseous BMoO4.

The stability of gaseous BMoO(4) was confirmed by Knudsen effusion mass spectrometry. The gas-phase reaction involving B(2)O(3), MoO(2), MoO(3) and BMoO(4) was studied. On the basis of the equilibrium constants, the standard formation and atomization enthalpies of gaseous BMoO(4) (-744.