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INTERNATIONAL JOURNAL OF MODERN PHYSICS C, vol.18, no.12, pp.1951-1960, 2007 (SCI-Expanded)
Transition metals such as titanium are known to attract (molecular) 112 in some complexes through Kubas interaction. This interaction involves coordination of sigma bonds of the 112 with the transition metal, and it is comparatively strong, allowing promising hydrogen storage applications. In this work, the impact of structural geometry on this coordination is investigated using a model titan carbide structure (TiC4H4) by performing density functional theory calculations.