The computational design of junctions by carbon nanotube insertion into a graphene matrix

摘要: Using first-principles density functional theory calculations, two types of junction models constructed from armchair and zigzag carbon nanotube (CNT) insertion into a graphene matrix have been envisioned. It has found that the CNT leads to formation C–C covalent bonds between distort geometry. However, hydrogenation suspended on resumes graphene-like structure pristine tube. The calculated band or opens up gap converts metallic semiconductor. For CNT, sp3 hybridization alters tube significantly, whereas saturating dangling terminal atoms makes almost keep same character bands as in synthesis our designed hybrid structures must be increasingly driven by an interest molecules not only intriguing but also special functions such hydrogen storage.