Study of the Band Gap Changes in Flat Acenes

摘要

In the future molecular electronic is substitute the silicon electronic by the organic molecules. Due to p orbital's, upper and lower electron clouds, and resonance phenomenon, the aromatic hydrocarbon from the root of benzene can provide suitable environments for electron transition. A useful approach for this purpose is an appropriate pattern to predict electronic properties by topological indices method (TIM). Therefore, it is first tried to produce a relationship between the topological indices based on the number of rings; then F index values are measured for Circumacenes family. The gap energy changes in the family of C_(8(n+2)/3)H_((2n+22)/3) was calculated using Gaussian 09 Software by Hartree–Fock method. The relationships described the gap energy changes in the Circumacenes family achieved by F index. Finally, some heavier members of Circumacenes family are exposed to TIM to predict of Gap energy.