First Principles Study of Cage-like Structures of Sulfur: Structural and Electronic Properties
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Abstract
Naturally, Sulfur is the 10th and 13th most abundant element in the universe and in the earth’s crust, respectively. It forms three different allotropes orthorhombic, monoclinic and amorphous but the most stable allotrope is orthorhombic. Theoretical investigation base on density functional theory with SIESTA implementation has been used to determine stability and electronic properties of the cage-like structures of Sn (n=20, 30, 40, 50, 60, 70, 80 and 90). Optimized geometries and electronic characteristics of the cage-like structures are discussed. We have also calculated the Cohesive energies to each structure to check their energetically stabilities. Moreover, HOMO-LUMO gap of the each cluster has been studied to determine electronic properties of the cluster
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