ArticleNanomaterials (Basel, Switzerland)2022
Atomic Simulations of (8,0)CNT-Graphene by SCC-DFTB Algorithm.
Article in Nanomaterials (Basel, Switzerland), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed.
- The Efficiency Study of Graphene Synthesis on Copper Substrate via Chemical Vapor Deposition Method with Methanol Precursor.Nanomaterials (Basel, Switzerland) · 2023Article
- Island-Type Graphene-Nanotube Hybrid Structures for Flexible and Stretchable Electronics: In Silico Study.Micromachines · 2023Article
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2 authors.
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Abstract
Self-consistent density functional tight binding (SCC-DFTB) approaches were used to study optimized structures, energy, differential charge density, and Mülliken populations for the (8,0) carbon nanotubes (CNTs) connected to the graphene having different topology defects. Based on the calculations, nine seamless (8,0)CNT-graphenes were selected. For these connected systems, geometric configurations of the graphene and nanotubes were characterized, and the nearest neighbor length of C-C atoms and average length were obtained. The intrinsic energy, energy gap, and chemical potential were analyzed, and they presented apparent differences for different connection modes. Differential charge densities of these connection modes were analyzed to present covalent bonds between the atoms. We have also thoroughly analyzed the Mülliken charge transfer among the C atoms at the junctions.
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