Chemical and Materials Engineering Vol. 4(1), pp. 8 - 12
DOI: 10.13189/cme.2016.040102
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A Model for Computing Gap Energy and Electron Affinity Energy of Carbon Nanostructures


Ali Asghar Khakpoor *, Bahare Agahi Keshe
Department of Physics, Islamic Azad University, Central Tehran Branch (IAUCTB), Iran

ABSTRACT

Molecular electronic, which is supposed to replace silicon electronic in the future, is an incipient branch of Nanotechnology which focusing on the organic molecules. Since recognizing and examining this family of nano-structures needs long time and very expensive, an appropriate pattern to predict electronic properties is very beneficial; Topological Indices Method (TIM) is a useful approach for this purpose. Therefore, it is first tried to produce a relationship between the topological indices based on the number of rings; then the ISI index values are calculated for Circumacenes family. The gap energy and electron affinity energy of Circumacenes family (C8(n+2)/3H(2n+22)/3) were calculated using Gaussian 09 software and compared to the validated results from experiments and other references. The opto-electronics properties of Circumacenes family were described by ISI index. Finally, some heavier members of Circumacenes family are exposed to TIM method to predict of energy gap, and electron affinity energy.

KEYWORDS
Molecular Electronic, Carbon Nanostructures, Circumacenes, Gap Energy, Electron Affinity

Cite this paper
Ali Asghar Khakpoor , Bahare Agahi Keshe (2016). A Model for Computing Gap Energy and Electron Affinity Energy of Carbon Nanostructures. Chemical and Materials Engineering, 4 , 8 - 12. doi: 10.13189/cme.2016.040102.