Browsing Research Articles by Subject "Density Functional Theory"

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Complex Hydrides Li2MH5 (M = B, Al) for Hydrogen Storage Application: Theoretical Study of Structure, Vibrational Spectra and Thermodynamic Properties

Tsere, Melkizedeck Hiiti; Pogrebnaya, Tatiana P.; Pogrebnoi, Alexander M. (Science Publishing Group, 2015-12-18)

Gaseous lithium complex hydrides Li2MH5 (M = B, Al) have been studied using DFT/B3P86 and MP2 methods with 6-311++G(d,p) basis set. High content of hydrogen by these materials accord them with good candidacy as a class of ...