Charge transfer and physisorption mechanism between tosylate , pyrimidine and the surfaces of nanocopper (Cu ) and (Cu  ) utilizing algorithms of (DFT)

Fatima Thamer Salih; Abbas  Shwya Alwan

doi:10.32792/jeps.v13i4.374

المؤلفون

Fatima Thamer Salih
Abbas Shwya Alwan

DOI:

https://doi.org/10.32792/jeps.v13i4.374

الكلمات المفتاحية:

Physisorption, DFT, DOS, HOMO(Highest Occupied Molecular Orbital), LUMO (Lowest Unoccupied Molecular Orbital), Symmetry, Contours

الملخص

Abstract:
The physisorption procedure and charge transfer phenomena are very important features in surface physics, it contribute to many of important applications in solid state physics. Density functional theory (DFT) with the package of Gaussian 09 at the basis set LanL2Dz, B3LYP level has been utilized to attain the geometrical nanostructure, density contour maps, infrared spectra, electrostatic potential, LUMO energy, HOMO energy, energy band gap, electron affinity, ionization potential, density of states, dipole moment and the polarizability for the geometrical nanostructures (Cu9) ,(Cu10) , (Cu9-OTS) ,(Cu9-Pyrimidine). Calculations of the geometrical nanostructure (Cu10-OTS) has been accomplished at the basis set 6-31G , but the calculations of the geometrical nanostructure (Cu10- Pyrimidine) has been accomplished at basis set LanL2MB. The interactions between the tosylate (OTS) and the nanocopper surface leads to charge transfer phenomena. The interaction between pyrimidine and the nanocopper surface leads to physisortion phenomena. Charge transfer phenomena and physisorption precedures demonstrate apparently in the pictures of contour density maps. Calculations of the energy band gap of the pure geometrical nanostructure (Cu9) and (Cu10) show that the value of energy gap of those nanostructures is pioneering in the manufacture of the electronic devices. Calculations of the ionization energy and electron affinity disclosure the best geometrical

nanostructure to endow the electrons in an interaction, so the calculations disclosure the best geometrical nanostructure to acquire the electrons in an interaction. Calculations of dipole moment and polarizability disclosure the largest dipole moment and the highest activity geometrical nanostructure in the research under the treatise. Physisorption procedure and charge transfer phenomena make all hybrid geometrical nanostructures have the symmetry C1 . Physisorption phenomena makes some geometrical nanostructures have anti-ferromagnetic features, but it makes other geometrical nanostructures loses the anti-ferromagnetic feature.

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