Structural and Electronic Properties of Graphdiyne Nanotubes

Abstract

H. B. Mihiri Shashikala and Xiao-Qian Wang

The sp2 hybridized carbon allotropes such as fullerenes and graphene are scientifically and technologically significant because of their unique elastic and electronic properties. These properties make them useful in a wide variety of applications. Recently, experimentalists have synthesized sp-sp2 hybridized carbon tubular arrays of two-dimensional carbon films, referred to as graphdiyne. To explore the possible existence of an sp-sp2 hybridized one-dimensional carbon allotrope, we investigate graphdiyne nanotubes' structural and electronic properties using dispersion-corrected density functional theory calculations. Graphdiyne nanotubes display unique porous characteristics and remarkable stability, which may promote them as a novel class of carbon materials

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