Quantum-Chemical Study of Properties of the Continuous Disordered Network in ZnCl(2) Glassesстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:The relative stabilities of cyclic structures in vitreous ZnCl(2) (v-ZnCl(2)), their stability with respect to fragmentation, and the structure of the nascent fragments are studied in terms of the cluster approximation by the semiempirical MNDO and MNDO-PM3 methods and ab initio calculations. In contrast to v-BeF(2), the relative stability of the cycle is found to be almost independent of its size; therefore, ZnCl(4/2) tetrahedra in the v-ZnCl(2) phase can be connected through both shared vertices and edges. Two- and three-membered cycles are the most prone to rupture. The most probable defects arising in the region of the rupture of the continuous disordered network are fragments of the Cl-Zn< type, two-membered cycles, and noncyclic chains. Compared to v-SiO(2) and v-GeO(2), the formation of EPR-active paramagnetic centers in ZnCl(2) glasses requires much larger energies. Hypervalent structures with penta- and hexacoordinated zinc atoms are unstable.