A simulation of the cluster structures in Ge-Se vitreous chalcogenide semiconductors
classification
❄️ cond-mat.mtrl-sci
cond-mat.mes-hall
keywords
clustersatomsgermaniumbuiltcalculationschalcogenidechemicalcluster
read the original abstract
A structure of germanium selenide glasses is simulated by the featured clusters built from the tetrahedral GeSe4 units up to the clusters with six germanium atoms (Ge6Se16H4 and Ge6Se16H8). Quantum chemical calculations at the DFT level with effective core potentials for Ge and Se atoms for the clusters of different composition reveal their relative stability and optical properties.
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