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
Summary
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]
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