Density-functional calculations of HCN adsorption on the pristine and Si-doped graphynes

Abstract

Graphyne, a lattice of benzene rings connected by acetylene bonds, is one-atom-thick planar sheet of sp- and sp2-bonded carbons differing from the hybridization of graphene (considered as pure sp2). Here, HCN adsorption on the pristine and Si-doped graphynes was studied using density-functional calculations in terms of geometric, energetic, and electronic properties. It was found that HCN molecule is weakly adsorbed on the pristine graphyne and slightly affects its electronic properties. While, Si-doped graphyne shows high reactivity toward HCN, and, in the most favorable state, the calculated adsorption energy is about −10.1 kcal/mol. The graphyne, in which sp-carbon was substituted by Si atom, is more favorable for HCN adsorption in comparison with sp2-carbon. It was shown that the electronic properties of Si-doped graphyne are strongly sensitive to the presence of HCN molecule and therefore it may be used in sensor devices.