研究目的
The design and topological study of some hypothetical spongy nanostructures in terms of map operations and genus calculation of their associated graphs, respectively.
研究成果
The study presents novel spongy polyhedra that can evolve with 1-periodicity or radially to provide multi-shell cages. The way of space filling varies with the dimension and shape of composing small fullerenes. The calculations showed that hydrogenation stabilizes the structures, and the ordering of stability is preserved across different theoretical approaches.
研究不足
The study focuses on hypothetical structures and their theoretical stability, without experimental validation. The reactivity and stability of carbon-only structures are limited without hydrogenation.
1:Experimental Design and Method Selection:
The design of nanostructures was performed by original software packages CVNET and Nano Studio. The calculations were made at the HF, DFT and DFTB level of theory.
2:Sample Selection and Data Sources:
Hypothetical spongy nanostructures based on fullerenes and other small cages.
3:List of Experimental Equipment and Materials:
Original software packages CVNET and Nano Studio for nanostructure design.
4:Experimental Procedures and Operational Workflow:
Design of nanostructures using map operations and genus calculation of their associated graphs. Energy calculations at HF, DFT, and DFTB levels.
5:Data Analysis Methods:
Analysis of stability and energy trends of the designed nanostructures.
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