| Abstrakt: |
We report a theoretical investigation of a new carbon nanobelt called Hexa-Penta-belt with molecular formula C $_{42}$ 42 H $_{18}$ 18 . Hexa-Penta-belt is a variation of the synthesised Methylene-bridged[6]cycloparaphenylene (M-b[6]CPP) with molecular formula C $_{42}$ 42 H $_{24}$ 24 . Hexa-Penta-belt consists of carbon pentagon and hexagon rings and was inspired by the Penta-belt (theoretically derived from the penta-graphene sheet), the [12]cyclophenacene, and the M-b[6]CPP synthesised by Itami and Segawa [1]. Using Density Functional Theory (DFT), we calculated Hexa-Penta-belt electronic, optical, and thermodynamic properties and their vibrational frequencies. Hexa-Penta-belt is a structurally and thermally stable molecule, as Quantum Molecular Dynamics (QMD) showed. The results exhibited that the Hexa-Penta-belt has excellent electronic stability comparable to C $_{60}$ 60 , and it behaves as a semiconductor with a gap estimated at 0.89 eV. It absorbs in the ultraviolet and the visible region (corresponding to the violet, green, and red colours) presenting an absorption more consistent in the visible region than M-b[6]CPP, which could indicate application, for example, as an optical nanosensor. We verified through the carbon atom binding energy that Hexa-Penta-belt is an intermediate molecule between Penta-belt and [12]cyclophenacene. [ABSTRACT FROM AUTHOR] |
