Universal Journal of Computational Mathematics Vol. 7(1), pp. 1 - 7
DOI: 10.13189/ujcmj.2019.070101
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Study of the Band Gap Changes in Flat Acenes


Maryam Mazdarani 1, Ali Asghar Khakpoor 2,*, Bahare Agahi Keshe 3
1 Department of Mathematics, West Tehran Branch, Islamic Azad University, Iran
2 Department of Physics, Central Tehran Branch, Islamic Azad University, Iran
3 Young Researchers and Elite Club, West Tehran Branch, Islamic Azad University, Iran

ABSTRACT

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 C8(n+2)/3H(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.

KEYWORDS
Nanoelectronic, Circumacenes, HOMO-LUMO, Topological Indices Method

Cite this paper
Maryam Mazdarani , Ali Asghar Khakpoor , Bahare Agahi Keshe . "Study of the Band Gap Changes in Flat Acenes." Universal Journal of Computational Mathematics 7.1 (2019) 1 - 7. doi: 10.13189/ujcmj.2019.070101.