A DFT Study on Adsorption Behavior of CO on Pristine and Doped B12P12 Nanocage | Chapter 11 | Challenges and Advances in Chemical Science Vol. 2

 Density functional simulations are used to investigate the adsorption of the pollutant gas CO on the B12P12 nanocage surface. The B3LYP and M062X functionals with a 6-31g+ basis set were used to determine the HOMO and LUMO energy levels, binding energies, and energy bond gaps of three potential configurations of CO on pristine B12P12. The results revealed that clean B12P12 had no or very little CO molecule adsorption. CO adsorption on Al and N doped B12P12 nanocage is explored with the same method and basis set to solve the flaw. The electronic and structural parameters, such as HOMO and LUMO energy levels, as well as binding energies of possible configurations, were calculated, and it was discovered that doped B12P12 with both Al and N atoms increased by about 1.7 percent with CO molecule, indicating increased Vander Waals attraction between CO and Al and N doped B12P12 nanocage.

Author (S) Details

Leila Hojatkashani
Department of Chemistry, College of Basic Sciences, Yadegar-e-Imam Khomeini (RAH) Branch, Islamic Azad University. Tehran, Iran.

View Book :- https://stm.bookpi.org/CACS-V2/article/view/2660

Diamagnetic Susceptibility of a Magneto-Donor in GaAs Spherical and Cylindrical Quantum Dot | Chapter 7 | Advanced Aspects of Engineering Research Vol. 2

The type effect is theoretically studied in the presence of a magnetic field on the binding energy and diamagnetic resistance of a shallow donor restricted to moving in Quantum Dots'QD '. Magnetic field effects are predominant for higher field intensity and large dots. The numerical calculations, using a variational method, are carried out in the effective mass approximation. We define an infinite deep potential as the result of quantum containment. For the Spherical Quantum Dot 'SQD' and Cylindrical Quantum Dot 'CQD', the shape effect is investigated. The findings for these two types of structures show that, with the magnetic field, the diamagnetic susceptibility and the binding energy increase. For larger dots, there are more pronounced ones. We note that the binding energy and diamagnetic susceptibility are decreasing functions of the quantum dot dimension for a zero magnetic field, according to theoretical literature findings. We hope this study will encourage further experimental interest in quantum dot structures on donors.

Author (s) Details

S. Janati. Edrissi
Groupe des Nanomatériaux et Energies Renouvelables, L P S, Faculté des Sciences Dhar Mehraz, BP 1796, Fès, Morocco.

I. Zorkani
Groupe des Nanomatériaux et Energies Renouvelables, L P S, Faculté des Sciences Dhar Mehraz, BP 1796, Fès, Morocco.

K. Rahmani
ERPTM, Polydisciplinary Faculty -Beni Mellal, Sultan My Slimane University, Beni Mellal, Morroco.

A. Jorio
Groupe des Nanomatériaux et Energies Renouvelables, L P S, Faculté des Sciences Dhar Mehraz, BP 1796, Fès, Morocco.

View Book :- https://stm.bookpi.org/AAER-V2/issue/view/31