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Ring-, branchy-, and cage-like AsnSm nanoclusters in the structure of amorphous semiconductors: Ab initio and Raman study
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2009
Year
Total EnergyNanosheetEngineeringNanoclusterGlass-forming LiquidGlass MaterialCage-like Asnsm NanoclustersComputational ChemistryAmorphous SemiconductorsChemistrySemiconductorsFormation EnergyRaman StudyMaterials ScienceCluster ScienceNanotechnologyPhysical ChemistryQuantum ChemistryNanocrystalline MaterialCrystallographyNanomaterialsNatural SciencesApplied PhysicsAmorphous Solid
Ab initio calculations were performed on ring-, branchy-, and cage-like As n S m nanoclusters being the building blocks of cluster model are generally found in As x S 100-x glasses and of different crystals known in the As-S system. The optimal geometry, total energy, formation energy and Raman spectra of the As n S m nanoclusters were calculated using density functional theory (DFT). The formation probability of different types of As n S m nanoclusters in the glassy matrix were analyzed by calculating their energy components and the relative stabilities were revealed. The contribution of such structures to the experimental Raman spectra of As-S glasses, implications and some possible induced effects are also discussed.