Turkish Journal of Computer and Mathematics Education
Journal license

Journal

Turkish Journal of Computer and Mathematics Education


Volume
& Issue

Volume 13, Issue 3


Published
on


Pages

814-818


DOI

Article

First Principles Study of Cage-like Structures of Sulfur: Structural and Electronic Properties


Authors

Sifatullah Shakir Affiliation:
Department of Chemistry, Faculty of Science, Nangarhar University, Afghanistan
, Attiqullah Abid Sherzad Affiliation:
Department of Physics, Faculty of Science, Nangarhar University, Afghanistan
, Allah Nazar Atif Affiliation:
Department of Biology, Faculty of Science, Nangarhar University, Afghanistan
and Ziarat Gul Mansoor Affiliation:
Department of Biology, Faculty of Science, Nangarhar University, Afghanistan


Abstract

Naturally, Sulfur is the 10 th and 13 th 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 disc ussed. 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.


Keywords

cage-like structure, cohesive energy, HOMO-LUMO gap, relative stability, thermal stability


Citation

Shakir, S., Sherzad, A. A., Atif, A. N., & Mansoor, Z. G. (2022). First principles study of cage-like structures of sulfur: Structural and electronic properties. Turkish Journal of Computer and Mathematics Education, 13(3), 814–818.

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