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.

Highlights

  • Focusing on the molecular electronics is a considerable point which should attract attention because minifying the size of electronic components on Nano-scale confronts various limitations

  • The molecular electronics is a branch of science based on Nano-technology with multiple applications in electronic industry in which organic molecules are basic, and the electronic circuits and logic gates are designed out of the joining of these hydrocarbons [1,2,3,4]

  • Hundreds of topological indices have been introduced and studied for modelling physical and chemical properties [13,14,15,16,17,18,19,20,21]. Because they are converted into optimal semiconductors by reducing band gap, the Circumacenes family are could replace to silicon semiconductors in electronic circuits in the nanoelectronics industry

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Summary

Introduction

Focusing on the molecular electronics is a considerable point which should attract attention because minifying the size of electronic components on Nano-scale confronts various limitations. In graph-theoretical terms via the molecular graph a single number representing a chemical structure and it's called a topological descriptor In addition if this descriptor was correlated with a property of molecule it is a topological index [7,8,9,10,11,12]. Hundreds of topological indices have been introduced and studied for modelling physical and chemical properties [13,14,15,16,17,18,19,20,21] Because they are converted into optimal semiconductors by reducing band gap, the Circumacenes family are could replace to silicon semiconductors in electronic circuits in the nanoelectronics industry. For example: in field effect transistors, solar cells, sensors and etc [22, 23]

Definitions
Research Method
Results
Conclusions
F Index 768 868 968
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