Molecular simulation for novel carbon buckyball materials

Hasan R. Obayes, Abdul Hameed Al Obaidy, Ghadah H. Alwan, Ahmed A. Al-Amiery, George Weaver
2015 Cogent Chemistry  
The discovery of buckyballs was unexpected because the researchers were delivering carbon plasmas to reproduce and describe unidentified interstellar matter. Density functional theory was done to study and design the structure of [8]circulene and three new buckyballs with molecular dimensions of less than a nanometer. Cyclic polymerization reactions can be utilized to prepare new buckyballs, and this process also produces molecules of hydrogen. All reactions are spontaneous and exothermic as
more » ... nd exothermic as per the estimations to the values of entropy, Gibbs energy, and enthalpy changes. The results demonstrate that the most symmetric buckyball is the most stable, and the molecular dimensions are less than a nanometer. The new buckyballs are characterized by the high efficiency of their energy gaps, making it potentially useful for solar cell applications.
doi:10.1080/23312009.2015.1026638 fatcat:m3bszdcvxncdzirhutewar27eq