ArticleScientific reports2024
Molecular nano-I-beam class of materials: options based on configuration, first principles-based optimization and properties.
Article in Scientific reports, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Nanotubes showed merits including high structural strength-to-weight ratio. However, tubes are less favored regarding stiffness and strength. Nano-I-beams are proposed for improved nano-mechanics. Computationally, the study proposes novel molecular designs of I-beam-like shaped structures. A conformation analysis, molecular dynamics and first principles-based optimization are presented. The study proposes options based on the configuration of the molecular nano-I-beam structure providing less number of planes of symmetry and hence more stability than nanotube-like structures. These designs feature a unique geometrical differentiator of having the walls of the out-of-plane hexagonal motif-based molecular nano-I-beam (C
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