Carbon nanobracelets

Carbon-based cyclic molecules with alternating polycyclic regions and double carbon chains referred to as carbon nanobracelets are studied using spin-polarized density functional theory (DFT) calculations with PBE functional. Optimized structure of considered nanobracelets consisting of 1-5 identical monomers with and without hydrogen atoms at the edge of polycyclic regions is found to have highest possible symmetry and bond length alternation in chains. Nanobracelets consisting of odd number of monomers have lower HOMO energy, greater HOMO-LUMO gap and greater bond length variation in the carbon atomic chains than nanobracelets with even number of monomers.

Automated summary

In this study, carbon nanobracelets, which are cyclic molecules composed of alternating polycyclic regions and double carbon chains, were investigated using spin-polarized density functional theory. The results show that carbon nanobracelets with odd number of monomers exhibit distinct electronic energy levels, band gaps, and carbon chain deformation compared to those with even number of monomers.