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arXiv · 2311.06614

Poly-dodecahedrane: A new allotrope of carbon

Siavash Hasanvandi·Elham Neisi·José M. De Sousa
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Abstract

Carbon is the most important chemical element and the theoretical study of its new allotropes can be of great interest. In this study, regular dodecahedron (dodecahedrane) oligomers (n = 1, 3, 5, 7, 9, 11, 13) by extending the dodecahedrane units in 3-dimensions were designed. Then, a theoretical study was conducted on their structures and electronic properties as potential new carbon allotrope. The cohesive energy (Ecoh) and $Δ$G, were calculated. Experimental observations indicate that the Ecoh rises as the number of dodecahedrane units increases, whereas the Gibbs free energy change $Δ$G decreases with an increase in the number of dodecahedrane units. The HOMO-LUMO energy gap (Eg) values, which represent electronic properties, decrease with increasing number of dodecahedrane units. Density functional theory (DFT) calculations of the novel carbon allotropes polydodecahedrane nanostructures have unveiled a previously unobserved symmetry, indicating intrinsic metallic behavior. The symmetrical distribution of partial charges was found in molecular electrostatic potential (MEP) diagrams for all oligomers, showing a tendency of the structures to maintain a symmetrical structural order as the number of monomer units increases. In addition, natural bond orbital (NBO) analysis of 13-units oligomer as largest designed structure reveals near-$sp^3$ hybridization for different carbons. Based on the calculated results, the structures have a tendency to extend in 3-dimensions and form a covalent network of poly-dodecahedrane with a unique structure consisting of interconnected cyclopentane rings. The results show that this exclusive configuration exhibits theoretical stability and suggests the potential for poly-dodecahedrane to be regarded as a novel carbon allotrope.

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Siavash Hasanvandi, Elham Neisi, José M. De Sousa. 2023-11-11. Poly-dodecahedrane: A new allotrope of carbon. https://arxiv.org/abs/2311.06614

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