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Using density-functional theory and a tight-binding approach we investigatethe physical origin of distinct favourable geometries of adsorbed hydrogenatoms in various graphyne structures, and the relation with electronicproperties. In particular, H atoms are adsorbed in-plane for $\alpha$-graphyne,and they assume an oblique configuration in all other graphynes, including6,6,12-graphyne. The origin of different configurations is identified by meansof a simple tight-binding model and it is controlled by the tuning of thehopping between sp$^2$-bonded C atoms and sp-bonded C atoms hybridized with theH atoms. We discuss in details how the geometry change of the attached H atomtunes the electronic properties like energy gap.

Density-Functional Theory and Tight-Binding Studies of the Geometry of Hydrogen Adsorbed on Graphynes