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M. HYLA1, O. SHPOTYUK1,2,*
- Institute of Physics, Faculty of Mathematics and Natural Science, Jan Dlugosz University of Czestochowa, 13/15, al. Armii Krajowej, Czestochowa, 42-200,Poland
- Vlokh Institute of Physical Optics 23, Dragomanov str., Lviv, 79005, Ukraine
Quantum chemical ab initio calculations with RHF/6-311G* basis set are performed employing cation-interlinking network cluster approach (CINCA) to compare topological configurations of principal network-forming clusters possible in binary trigonal-type As-Se and tetragonal-type Ge-Se glass-forming systems. Geometrically optimized configurations and mean forming energies are computed for two-cation clusters involved corner-, edge- and face-shared interlinking between neighbouring structural units composing these glasses. It is shown that corner-sharing configurations with one common atom in direct inter-cluster bridge are evidently preferential for AsSe3/2 pyramids in As-Se glasses, while corner- and edgesharing configurations (with one and two common Se atoms, respectively) are almost equivalent in their forming energies for GeSe4/2 tetrahedra in Ge-Se glasses. This effect is ascribed to principal difference in bond-angular distortions within cluster cores corresponding to interlinked pyramidal AsSe3/2 and tetrahedral GeSe4/2 building blocks in a glassy network..
Chalcogenide glasses, Cluster, Structure, ab initio calculation.
Submitted at: Dec. 30, 2015
Accepted at: April 6, 2017
M. HYLA, O. SHPOTYUK, Topological configurations of principal network-forming clusters in As/Ge-Se glasses, Journal of Optoelectronics and Advanced Materials Vol. 19, Iss. 3-4, pp. 211-217 (2017)
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