Abstract

M. Jamshidi^1* , A. Rezaei Bolverdi², A. Rezaei Bolverdi³, S. Malekian¹, Z. Shafiei⁴ and M. Kahvand¹

Given the increasing use of nanotechnology in basic science and engineering and also discovered the unique properties of nano-tubes and their electronic and magnetic, it will try to take some of the features of this new material examined.In this research, carbon nanotube Armchair (5,5) and 5 derived from its beginning in the next step based on B3LYP and AM1 were optimized. Optimized for greater precision in the results were solely based on B3LYP. The total energy, electron energy and dipole moment was calculated for these nano-tubes.Orbitals on the structure of the nanotubes, they would draw. Derivatives of carbon nanotube Armchair (5,5) with displacement increased to 5 with 5 elements as carbon, phosphorus, was prepared. One result was that by increasing the number of total phosphorus in the composition of the absolute amount of energy will increase.Using graph theory of electron energy levels for the four nano-structure of carbon nanotube derivatives Armchair (5,5) was predictive.

nanotube; Armchair; total energy; electron energy

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