SIMULATION OF NANOPOROUS LOW-DENSITY STRUCTURES FROM ZN12S12 CLUSTERS
Từ khóa: Density functional theory, porous nanostructures, semiconductor materials.
Solid inorganic structures with the same composition but different polymorphisms often have different properties and applications, therefore, synthesizing and predicting new classes of polymorphisms for a given compound are of great significance and have been received considerable attention. In this paper, we propose a bottom-up approach to design nanoporous low-density structures from Zn12S12 clusters. Depending on the arrangement of the Zn12S12 clusters, the different polymorphic phases will be obtained. Our results show that the simulated structures are stable, do not collapse in the crystal, and are all semiconductors with wide band gap.
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