Poly-dodecahedrane: A new allotrope of carbon

[Display omitted] •With an increase in the number of dodecahedrane units, the cohesive energy (Ecoh) increases, while the Gibbs free energy decreases.•The HOMO-LUMO energy gap (Eg) values, decrease with increasing number of dodecahedrane units.•Poly-dodecahedrane’s stability was assessed at ambient pressure by investigating its elastic constants and phonon spectrum.•The results show that this exclusive configuration exhibits theoretical stability and can be regarded as a novel carbon allotrope. In this study, regular dodecahedron (dodecahedrane) oligomers by extending the dodeca- hedrane units in 3-dimensions were designed. Computational studies reveal that with an increase in the number of dodecahedrane units, the cohesive energy (Ecoh) increases, while the Gibbs free energy decreases. An investigation was conducted on its elastic constants and phonon spectrum. Furthermore, an analysis of the crystal’s electronic properties revealed that poly-dodecahedrane functions as an indirect band gap semiconductor, featuring a calcu- lated band gap of 1.38 eV. The results suggest the potential for poly-dodecahedrane to be considered a novel carbon allotrope.