Theoretically investigating the physical properties of fcc-C32 and mediating its electronic band structure

Zhou, Aowen; Xiong, Chao; Shi, Jingwen; Cai, Y.

doi:10.1016/j.matchemphys.2020.123853

Cited by 4 publications

(1 citation statement)

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“…Another seemingly rigid allotrope of carbon can also be made from nugget 24a in the form of a regular skew apeirohedron. Similarly, but not exactly like the one advanced by Zhou et al 43 , this will be formed by joining the carbon voxels nugget 24a through hexagonal pyramidal bridges linking hexagonal faces of one to square faces of others, in a manner so that each external square face of the hexagonal prismatic bridge shares an edge with a square face of one of the polyhedra while its opposite edge is shared with a hexagonal face of the other. Figure 13 exemplifies such a hexagonal prismatic bridge between two nuggets 24a .…”

Section: Growth Of Nuggets Into Patternsmentioning

confidence: 85%

A theorized new class of polyhedral hydrocarbons of molecular formula CnHn and their bottom-up scaffold expansions into hyperstructures

Machado

Lima

Lins

et al. 2021

Sci Rep

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We address the use of Euler's theorem and topological algorithms to design 18 polyhedral hydrocarbons of general formula CnHn that exist up to 28 vertexes containing four- and six-membered rings only; compounds we call “nuggets”. Subsequently, we evaluated their energies to verify the likelihood of their chemical existence. Among these compounds, 13 are novel systems, of which 3 exhibit chirality. Further, the ability of all nuggets to perform fusion reactions either through their square faces, or through their hexagonal faces was evaluated. Indeed, they are potentially able to form bottom-up derived molecular hyperstructures with great potential for several applications. By considering these fusion abilities, the growth of the nuggets into 1D, 2D, and 3D-scaffolds was studied. The results indicate that nugget24a (C24H24) is predicted to be capable of carrying out fusion reactions. From nugget24a, we then designed 1D, 2D, and 3D-scaffolds that are predicted to be formed by favorable fusion reactions. Finally, a 3D-scaffold generated from nugget24a exhibited potential to be employed as a voxel with a chemical structure remarkably similar to that of MOF ZIF-8. And, such a voxel, could in principle be employed to generate any 3D sculpture with nugget24a as its level of finest granularity.

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Section: Growth Of Nuggets Into Patternsmentioning

confidence: 85%