THE EFFECTS OF CYCLOEPENTANES ON ELECTRONIC AND SPECTRA PROPERTIES OF NANOTUBES MOLECULES

In this research, we examine the electronic structure and structural properties of nanotubes (CNT) (4,0) with the Cycloepentanes doped in the same sites. The structural and electronic properties that are investigated are energy bandgap, electron affinity, ionization potential, density of states (DOS), Fermi energy (E-f) and IR spectra. This doping result in decreasing the energy gap values with increasing the ionization potential, electron affinity, this, which make this CNTs under study have semiconductor behaviors. This doping also reduced the of HOMO and LUMO values, total energy and different the shape of the DOS. The CNT-Cyclopentadine has small energy gap is (1.245175) eV compared with all molecules under study. From this research all molecules are very important in many applications.