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Information × Registration Number 2117U001379, Article popup.category Стаття Title popup.author popup.publication 01-01-2017 popup.source_user Сумський державний університет popup.source http://essuir.sumdu.edu.ua/handle/123456789/65832 popup.publisher Sumy State University Description The structural stability and electronic properties of pristine, hydrogenated and chlorinated VS2 nanostructures were investigated using density functional theory. The optimization of VS2 nanostructures were carried out successfully with the help of B3LYP/ LanL2DZ basis set. Initially the structural stability was confirmed using formation energy. The electronic properties were discussed in terms of HOMO-LUMO gap, density of state (DOS) spectrum, electron affinity (EA), and ionization potential (IP). The chemical hardness (CH) and chemical potential (CP) of VS2 nanostructures are also reported. The results will give the insights on structural stability and electronic properties of hydrogenated and chlorinated VS2 nanostructures. popup.nrat_date 2025-03-24 Close