Electronical Properties for (CxHyZ2-NO) Nanoclusters

摘要

Background: Tosylate indicates to the anion of p-toluenesulfonic acid, the tosyl group is also useful as protecting group for amines, it is abbreviated as Ts or Tos. Objective: In this study geometry optimization, infrared spectra, and some electronical properties have been achieved. Method: All the calculations have been based on the density functional theory (DFT) at the 3-21G basis set B3LYP level throughout Gaussian 09 package. Results: geometrical structure, HOMO surfaces, LUMO surfaces, contour maps, total energy, energy gap have been produced throughout the geometry optimization. Conclusion: The values of energy gap very appropriate to some electronic devices that need semiconductor energy gap approximate to (4.1eV), all molecules owe anti-ferromagnetic material properties because it have beta orbitals at energy levels, that is to say there is new available levels may be occupied.