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Accurate prediction of properties of large-scale multi-reference (MR) electronic systems remains difficult for traditional computational methods (e.g., the Hartree-Fock theory and Kohn-Sham density functional theory (DFT)). Recently, thermally-assisted-occupation (TAO)-DFT has been demonstrated to offer reliable description of electronic properties of various large-scale MR electronic systems. Consequently, in this work, TAO-DFT is used to unlock the electronic properties associated with C-Belt[ n ] (i.e., the carbon nanobelts containing n fused 12-membered carbon rings). Our calculations show that for all the system sizes reported ( n = 4-24), C-Belt[ n ] have singlet ground states. In general, the larger the size of C-Belt[ n ], the more pronounced the MR character of ground-state C-Belt[ n ], as evident from the symmetrized von Neumann entropy and the occupation numbers of active TAO-orbitals. Furthermore, the active TAO-orbitals are delocalized along the circumference of C-Belt[ n ], as evident from the visualization of active TAO-orbitals.

Electronic Properties of Carbon Nanobelts Predicted by Thermally-Assisted-Occupation DFT