Results in Physics (Dec 2022)
Fullerene, fullerane and the fulleryne: A comparative thermodynamic study for a new member of the carbon cage family
Abstract
In a previous work, we introduced a new family of carbon cages, called fullerynes. Besides, we studied their stability by examining the vibrations of the infrared spectrum. But in this work, we intended to prepare a theoretical insight for experimental researchers for the synthesis of these carbon cages. Thus, we first examine the Raman spectra for fullerynes as an identification method. Then, we introduce some testable and measurable features such as polarization and heat capacity of these structures. And finally, we study their stability from a thermodynamic point of view. To explore this research in more detail, first, the Raman spectra are obtained for the fulleryne cages. Also, the electron distribution in the fulleryne structure is investigated, and based on that, quantities such as polarizability and heat capacity of the studied structures are determined. In addition, based on density functional theory (DFT), the thermodynamic investigation of fulleryne structure formation from fullerenes, fulleranes and carbon chains, is discussed. For the processes that are introduced in the formation of fullerynes, the changes of enthalpy, entropy, and finally the Gibbs free energy are calculated. The most optimal method of forming fullerynes is then presented. Our research is focused on four fullerynes, the C80H20, C96H24, C120H30 and C144H36. The results show that the most optimal process for the formation of fullerynes is the use of fullerene structures. With the increase in the size of fullerynes, the corresponding Gibbs free energy change also grows.
