quantum-chemical modeling

Quantum-chemical modeling of the processes of cadmium sulfide and cadmium selenide films synthesis in aqueous solutions

The quantum-chemical modeling of the synthesis process chemistry of CdS and CdSe in aqueos solutions was carried out. For that reason, the CdS synthesis simulation was carried out through the formation of Cd(II) complex forms with the trisodium citrate and ammonium hydroxide. At the CdSe synthesis, the sodium selenosulfate with and without trisodium citrate was used. It was established that this process passes through several intermediate stages with the transitional reactive complexes formation.

Quantum-chemical modeling of the chemistry process of the zinc sulfide and zinc selenide films synthesis

The quantum-chemical modeling of the synthesis process chemistry of ZnS and ZnSe in aqueos solutions was carried out.For modeling the simulation of ZnS synthesis was made through the formation of Zn(II) complex forms with the trisodium citrate, sodium hydroxide and the pair of ammonium hydroxide with hydrazine hydrate. For the synthesis of ZnSe was used only sodium hydroxide.It was established that this process passes through several intermediate stages with the transitional reactive complexes formation.

QUANTUM-CHEMICAL MODELING OF THE CHEMISTRY PROCESS OF THE MERCURY SULFIDE AND MERCURY SELENIDE FILMS SYNTHESIS

The HgS and HgSe films were obtained by chemical deposition technique from an aqueous solution of mercury(II) salt, complexing and chalcogenizing agents. For the obtaining of Hg(II) complexes during the HgS films synthesis thiourea was used, and during the HgSe films synthesis – potassium iodide, potassium rhodanide and sodium thiosulfate. By the X-ray phase analysis was confirmed the formation of desired compounds, as well as the formation of Hg3I2Se2 ternary compound in the case of potassium iodide use during the synthesis of HgSe films.