Title of article
Investigation of Structural and Optoelectronic Properties of Sc2O3 Nanoclusters: A DFT Study
Author/Authors
Hosseini, S Department of Chemistry - Faculty of Science - University of Zanjan , Vahedpour, M Department of Chemistry - Faculty of Science - University of Zanjan , Shaterian, M Department of Chemistry - Faculty of Science - University of Zanjan , Rezvani, M.A Department of Chemistry - Faculty of Science - University of Zanjan
Pages
12
From page
493
To page
504
Abstract
In this manuscript, density functional theory was used to explore structural, vibrational and optical properties of the (Sc2O3)n (n = 1-5)
cluster systems using DFT/B3LYP/LanL2DZ level of computation. Different stable isomers were obtained and numerous chemical
parameters such as HOMO-LUMO gap, ionization potential and electron affinity were calculated successfully. Stability of the clusters was
investigated in terms of the total and binding energies. In order to determine the origin of the species, transition states or stationary points,
vibrational frequencies were calculated for the most stable configurations of (Sc2O3)n (n = 1-5) nanoclusters. Optical properties of
scandium oxide nanoclusters were discussed using time-dependent density functional theory methods.
Keywords
Nanocluster , HOMO-LUMO gap , Vibrational frequencies , Optical properties
Journal title
Astroparticle Physics
Serial Year
2018
Record number
2450188
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