Binding Energy and Stability Calculations on Hydrogenated Forms of Substituted Carbazoles as Hydrogen Storage Materials
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Tarih
2017-12-13
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Yayıncı
İstanbul Gelişim Üniversitesi Yayınları / Istanbul Gelisim University Press
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
The aim of this work is to explore the stable hydrogenated forms of carbazole and 9-methylcarbazole molecules by using M06-2X density functional as computational method. Binding energies per hydrogen atom in these hydrogenated forms were calculated by the counterpoise correction procedure. Relative energies, complexation and binding energies for the conformers of dodecahydrocarbazole were also calculated. Stabilities of all the hydrogenated forms were discussed by the analysis of the frontier molecular orbitals.
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Research Subject Categories::TECHNOLOGY
